L. Ritterbach, P. Becker: Temperature and humidity dependent formation of CaSO4·xH2O (x = 0...2) phases. Global Planet. Change 187 (2020), 103132 (11 pp).
2019
R.B. Versteeg, C. Boguschewski, P. Becker, P.H.M. van Loosdrecht: Inelastic light scattering in the spin cluster Mott insulator Cu2OSeO3.Phys. Rev. B100 (2019) 224426 (9pp).
Liu, H., Chen, W., Pan, R., Shan, Z., Qiao, A., Drewitt, J.W.E., Hennet, L., Jahn, S., Langstaff, D.P., Chass, G.A., Tao, H., Yue, Y., Greaves, G.N., 2019. From molten calcium aluminates through phase transitions to cement phases, Adv. Sci., 1902209.
Drewitt, J.W.E., Jahn, S., Hennet, L., 2019. Configurational constraints on glass formation in the liquid calcium aluminate system, J. Stat. Mech., 104012.
R.B. Versteeg, J. Zhu, C. Boguschewski, F. Sekiguchi, A. Saharasbudhe, K. Budzinauskas, P. Padmanabhan, P. Becker, D.I. Khomskii, P.H.M. van Loosdrecht: Coupled dynamics of long-range and cluster-internal spin order in the cluster Mott insulator Cu2OSeO3. Phys. Rev. B100 (2019) 064401 (6 pp).
A. Revelli, C.C. Loo. D. Kiese, P. Becker, T. Fröhlich, T. Lorenz, M. Moretti Sala, G. Monaco, F.L. Buessen, J. Attig, M. Hermanns, S.V. Streltsov, D.I. Khomskii, J. van den Brink, M. Braden, P.H.M. van Loosdrecht, S. Trebst, A. Paramekanti, M. Grüninger: Spin-orbit entangled j = ½ moments in Ba2CeIrO6: A frustrated fcc quantum magnet. Phys. Rev. B100 (2019) 085139 (10 pp).
M. Kloda, I. Matulková, I. Císařová, P. Becker, L. Bohatý, P. Němec, R. Gyepes, I. Němec: Cocrystals of 2-aminopyrimidine with boric acid - crystal engineering of a novel NLO active crystal. Crystals9 (2019) 403 (15 pp).
L. Bohatý, L. Bayarjargal, L. Andersen, P. Held, P. Becker: Triclinic pedial sarcosinium hydrogen L(+)tartrate - crystal growth, pyroelectricity, thermal expansion and linear optical properties. Cryst. Res. Technol.54 (2019) 1900040 (11 pp).
Mookherjee, M., Panero, W. R.,Wunder, B., Jahn, S., 2019. Anomalous elastic behavior of phase Egg, AlSiO3(OH), at high pressures, Am. Mineral. 104, 130-139.
Ch.P. Grams, S. Kopatz, D. Brüning, S. Biesenkamp, P. Becker, L. Bohatý, T. Lorenz, J. Hemberger: Domain dynamics in LiCuVO4: Evidence for polarized nanoregions. Scientific Reports 9 (2019) 4391.
L. Bohatý, I. Matulková, I. Císařová, I. Němec, H. Schneeberger, A.A. Kaminskii,P. Becker: Crystal growth, thermal expansion, pyroelectricity and vibrational spectroscopy of barium antimony tartrate, Ba[Sb2((+)C4H2O6)2]·3H2O. Opt. Materials 91 (2019) 70-79.
A. Revelli, M. Moretti Sala, G. Monaco, P. Becker,L. Bohatý, M. Hermanns, T. Koethe, T. Fröhlich, P. Warzanowski, T. Lorenz, S.V. Streltsov, P.H.M. Van Loosdrecht, D.I. Khomskii, J. van den Brink, M. Grüninger: Resonant inelastic x-ray incarnation of Young's double-slit experiment Science Advances 5 (2019) eaav4020.
2018
Efthimiopoulos, I., Germer, M., Jahn, S., Harms, M., Reichmann, H. J., Speziale, S., Schade, U., Sieber, M., Koch-Müller, M., 2018. Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite, High Press. Res., DOI:10.1080/08957959.2018.1558223
Leitzke, F. P., Fonseca, R. O. C., Göttlicher, J., Steininger, R., Jahn, S., Prescher, C., Lagos, M., 2018. Ti K-edge XANES study on the coordination number and oxidation state of titanium in pyroxene, olivine, armalcolite, ilmenite, and silicate glass during mare basalt petrogenesis, Contrib. Mineral. Petrol. 173, 103.
Sahle, C. J., Niskanen, J., Gilmore, K., Jahn, S., 2018. Exchange-correlation functional dependence of the O 1s excitation spectrum of water, J. Electron. Spectrosc. Relat. Phenom. 222, 57-62.
Schmidt, C., Watenphul, A., Jahn, S., Schäpan, I., Scholten, L., Newville, M. G., Lanzirotti, A., 2018. Copper complexation and solubility in high-temperature hydrothermal fluids: a combined study by Raman, X-ray fluorescence, and X-ray absorption spectroscopies and ab initio molecular dynamics simulations, Chem. Geol. 494, 69-79.
Stefanski, J., Schmidt, C., Jahn, S., 2018. Aqueous sodium hydroxide (NaOH) solutions at high pressure and temperature: insights from in situ {Raman} spectroscopy and ab initio molecular dynamics simulations, Phys. Chem. Chem. Phys. 20, 21629-21639.
R.B. Versteeg, J. Zhu, P. Padmanabhan, C. Boguschewski, R. German, M. Goedecke, P. Becker, P.H.M. van Loosdrecht: A tunable time-resolved spontaneous Raman spectroscopy setup for probing ultrafast collective excitation and quasiparticle dynamics in complex matter. Structural Dynamics5 (2018) 044301 (16 pp)
T. Fröhlich, J. Stein, L. Bohatý, P. Becker, A. Gukasov, M. Braden: Structural and magnetic phase transitions in Cs2[FeCl5(H2O)]. J. Phys.: Cond. Matter30 (2018) 295403 (10 pp).
A.A. Kaminskii, L. Bohatý, E. Libowitzky, H. Rhee, O. Lux, H.J. Eichler, R. Kleinschrodt, H. Yoneda, A. Shirakawa, P. Becker: Spodumene, α-LiAlSi2O6 – a new natural SRS-active crystal with three χ(3)-promoting vibrational modes. Opt. Materials78 (2018) 235-246.
2017
Bohatý, L., Ochrombel, R., Liebertz, J., Becker, P., 2017. Linear electrooptic effect of the monoclinic polar bismuth triborate BiB3O6. Cryst. Res. Technol. 52, 1600250 (7 pp).
M.A. Prosnikov, V.Yu. Davydov, A.N. Smirnov, M.P. Volkov, R.V. Pisarev, P. Becker, L. Bohatý: Lattice and spin dynamics in a low-symmetry antiferromagnet NiWO4. Phys. Rev. B96 (2017) 014428 (10 pp).
Cerantola, V., Bykova, E., Kupenko, I., Merlini, M., Ismailova, L., McCammon, C., Bykov, M., Chumakov, A.I., Petitgirard, S., Kantor, I., Svitlyk, V., Jacobs, J., Hanfland, M., Mezouar, M., Prescher, C., Rüffer, R., Prakapenka, V.B., Dubrovinsky, L., 2017. Stability of iron-bearing carbonates in the deep Earth’s interior. Nat. Commun. 8, 15960.
Drewitt, J. W. E., Barnes, A. C., Jahn, S., Kohn, S. C., Walter, M. J., Novikov, A. N., Neuville, D. R., Fischer, H. E., Hennet, L., 2017. Structure of liquid tricalcium aluminate, Phys. Rev. B 95, 064203.
Efthimiopoulos, I., Jahn, S., Kuras, A., Schade, U., Koch-Müller, M., 2017. Combined high-pressure and high-temperature vibrational studies of dolomite: phase diagram and evidence of a new distorted modification, Phys. Chem. Minerals 44, 465-476.
Gou, H., Zhu, L., Huang, H., Biswas, A., Keefer, D.W., Brian, L., Prescher, C., Yang, L., Kim, D.Y., Ward, M.D., Wang, S., Oganov, A., Epshteyn, A., Badding, J. V, Timothy, A., 2017. From Linear Molecular Chains to Extended Polycyclic Networks : Polymerization of Dicyanoacetylene.Chem. Mater. in press.
Kaminskii, A. A., Rhee, H., Eichler, H. J., Lux, O., Němec, I., Yoneda, H., Shirakawa, A., Becker, P., Bohatý, L., 2017 Observation of stimulated Raman scattering in polar tetragonal crystals of barium antimony tartrate trihydrate, Ba[Sb2((+)C4H2O6)2]·3H2O. Ann. Phys. 529, 1600295.
Künzel, D., Wagner, J., Jahn, S., 2017. Ni partitioning between metal and silicate melts: an exploratory ab initio molecular dynamics study, Chem. Geol. 461, 47-53.
Loiko, P., Becker, P., Bohatý, L., Liebald, Ch., Peltz, M., Vernay, S., Rytz, D., Serres, J. M., Mateos, X., Wang, Y., Xu, X., Xu, J., Major, A., Baranov, A., Griebner, U., Petrov, V., 2017. Sellmeier equations, group velocity dispersion, and thermo-optic dispersion formulas for CaLnAlO4 (Ln = Y, Gd) laser host crystals. Optics Letters 42, 2275-2278.
Müller, J., Efthimiopoulos, I., Jahn, S., Koch-Müller, M., 2017. Effect of temperature on the pressure-induced spin transition in siderite and iron-bearing magnesite: a Raman spectroscopy study, Eur. J. Mineral. 29, 785-793.
Němec, I., Matulková, I., Held, P., Li, D., Kroupa, J., Bohatý, L., Becker, P., 2017. Crystal growth, crystal structure, vibrational spectroscopy linear and nonlinear optical properties of guanidinium phosphates. Optical Mat. 69 420-431.
Nielsen, M.B., Ceresoli, D., Jørgensen, J.-E., Prescher, C., Prakapenka, V.B., Bremholm, M., 2017. Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type. J. Appl. Phys. 121, 25903.
Nisr, C., Leinenweber, K., Prakapenka, V., Prescher, C., Tkachev, S., Shim, S.-H.D., 2017. Phase transition and equation of state of dense hydrous silica up to 63 GPa. J. Geophys. Res. Solid Earth 122. doi:10.1002/2016JB013608
Prescher, C., Fomin, Y.D., Prakapenka, V.B., Stefanski, J., Trachenko, K., Brazhkin, V. V, 2017. Experimental evidence of the Frenkel line in supercritical neon. Phys. Rev. B 95, 134114.
Prescher, C., Prakapenka, V. B., Stefanski, J., Jahn, S., Skinner, L. B., Wang, Y., 2017. Beyond sixfold coordinated Si in SiO2 glass at ultrahigh pressures, PNAS 114, 10041-10046.
Sahle, C. J., Niskanen, J., Schmidt, C., Stefanski, J., Gilmore, K., Forov, Y., Jahn, S., Wilke, M., Sternemann, C., 2017. Cation hydration in supercritical NaOH and HCl aqueous solutions, J. Phys. Chem. B 121, 11383-11389.
Yusenko, K. V., Bykova, E., Bykov, M., Gromilov, S.A., Kurnosov, A. V., Prescher, C., Prakapenka, V.B., Crichton, W.A., Hanfland, M., Margadonna, S., Dubrovinsky, L.S., 2017. High-pressure high-temperature stability of hcp-IrxOs1−x (x = 0.50 and 0.55) alloys. J. Alloys Compd. 700, 198–207.
Wagner, J., Haigis, V., Leydier, M., Bytchkov, A., Cristiglio, V., Fischer, H. E., Sadiki, N., Zanghi, D., Hennet, L., Jahn, S., 2017. The structure of Y- and La-bearing aluminosilicate glasses and melts: a combined molecular dynamics and diffraction study, Chem. Geol. 461, 23-33.
Wagner, J., Künzel, D., Haigis, V., Jahn, S., 2017. Trace element partitioning between silicate melts - a molecular dynamics approach, Geochim. Cosmochim. Acta 205, 245-255.
Zhang, Y., Liu, X., Shieh, S.R., Bao, X., Xie, T., Wang, F., Zhang, Z., Prescher, C., Prakapenka, V.B., 2017. Spinel and post ‑ spinel phase assemblages in Zn 2 TiO 4 : an experimental and theoretical study. Phys. Chem. Miner. 44, 109–123.
2016
Becker, P., Libowitzky, E., Kleinschrodt, R. & Bohatý, L.: Linear optical properties and Raman spectroscopy of natural fluorapatite. Cryst. Res. Technol. 51 (2016) 282-289.
Dubrovinskaia, N., Dubrovinsky, L., Solopova, N.A., Abakumov, A., Turner, S., Hanfland, M., Bykova, E., Bykov, M., Prescher, C., Prakapenka, V.B., Petitgirard, S., Chuvashova, I., Gasharova, B., Mathis, Y., Ershov, P., Snigireva, I., Snigirev, A., 2016. Terapascal static pressure generation with ultrahigh yield strength nanodiamond. Sci. Adv. 2, e1600341
Grüneberger, A. M., Schmidt, C., Jahn, S., Rhede, D., Loges, A., Wilke, M., 2016. Interpretation of Raman spectra of the zircon-hafnon solid solution, Eur. J. Mineral. 28, 721-733.
Holbein, S., Ackermann, M., Chapon, L., Steffens, P., Gukasov, A., Sazonov, A., Breunig, O., Sanders, Y., Becker, P., Bohatý, L., Lorenz, T. & Braden, M.: Strong magnetoelastic coupling at the transition from harmonic to anharmonic order in NaFe(WO4)2 with 3d5 configuration. Phys.Rev. B 94 (2016) 104423-1/14.
Ismailova, L., Bykova, E., Bykov, M., Cerantola, V., Mccammon, C., Ballaran, T.B., Bobrov, A., Sinmyo, R., Dubrovinskaia, N., Glazyrin, K., Liermann, H., Kupenko, I., Hanfland, M., Prescher, C., Prakapenka, V., Svitlyk, V., Dubrovinsky, L., 2016. Stability of Fe , Al-bearing bridgmanite in the lower mantle and synthesis of pure Fe-bridgmanite. Sci. Adv. 2, e1600427.
Kaminskii, A. A., Bohatý, L., Lux, O., Rhee, H., Eichler, H. J., Libowitzky, E., Kleinschrodt, R., Yoneda, H., Shirakawa, A. & Becker, P.: Stimulated Raman scattering in natural crystals of fluorapatite, Ca5(PO4)3F. Laser & Photonics Reviews 10, 814-825.
Koch-Müller, M., Jahn, S., Birkholz, N., Ritter, E., Schade, U., 2016. Phase transitions in the system CaCO3 at high P and T determined by in-situ vibrational spectroscopy in diamond-anvil cells and first-principles simulations, Phys. Chem. Minerals 43, 545-561.
Liu, M., Jacob, A., Schmetterer, C., Masset, P. J., Hennet, L., Fischer, H. E., Kozaily, J., Jahn, S., Gray-Weale, A., 2016. From atomic structure to excess entropy: A neutron diffraction and density functional theory study of CaO-Al2O3-SiO2 melts, J. Phys.: Condens. Matter 28, 135102.
Liu, J., Lin, J.-F., Prakapenka, V., Prescher, C., Yoshino, T., 2016. Phase relations of Fe3C and Fe7C3 up to 185 GPa and 5200 K: Implication for the stability of iron carbide in the Earth’s core. Geophys. Res. Lett. 43, 12,415-12,422.
Lv, M., Liu, X., Shieh, S.R., Xie, T., Wang, F., Prescher, C., Prakapenka, V.B., 2016. Equation of state of synthetic qandilite Mg2TiO4 at ambient temperature. Phys. Chem. Miner. 43, 1–6.
McCammon, C., Caracas, R., Glazyrin, K., Potapkin, V., Kantor, A., Sinmyo, R., Prescher, C., Kupenko, I., Chumakov, A., Dubrovinsky, L., 2016. Sound velocities of bridgmanite from density of states determined by nuclear inelastic scattering and first-principles calculations. Prog. Earth Planet. Sci. 3, 10.
Müller, J., Speziale, S., Efthimiopoulos, I., Jahn, S., Koch-Müller, M., 2016. Raman spectroscopy of siderite at high pressure: Evidence for a sharp spin transition, Am. Mineral. 101, 2638-2644.
Spiekermann, G., Wilke, M., Jahn S., 2016. Structural and dynamical properties of supercritical H2O-SiO2 fluids studied by ab initio molecular dynamics. Chem. Geol. 426, 85-94.
Sun, X., Cordier, P., Taupin, V., Fressengeas, C., Jahn, S., 2016. Continuous description of a grain boundary in olivine from atomic scale simulations: the role of disclinations, Phil. Mag. 96, 1757-1772.
Wagner, J., Adjaoud, O., Marquardt, K., Jahn, S., 2016. Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations, Contrib. Mineral. Petrol. 171, 98.
2011 - 2015
Mookherjee, M., Speziale, S., Marquardt, H., Jahn, S., Wunder, B., Koch-Müller, M., Liermann, H.-P., 2015. Equation of state and elasticity of the 3.65 A phase: Implications for the X-discontinuity, Am. Mineral. 100, 2199-2208.
Jahn, S., Dubrail, J., Wilke, M., 2015. Complexation of Zr and Hf monomers in supercritical aqueous solutions: Insights from ab initio molecular dynamics simulations, Chem. Geol. 418, 30-39.
Drewitt, J. W. E., Jahn, S., Sanloup, C., de Grouchy, C., Garbarino, G., Hennet, L., 2015. Development of chemical and topological structure in aluminosilicate liquids and glasses at high pressure, J. Phys.: Condens. Matter 27, 105103.
Ackermann, M., Andersen, L., Becker, P., Bohatý, L., 2015. Pyroelectric properties of the monoclinic rare earth nitrates A2Ln(NO3)5·4H2O (A = NH4, Rb; Ln = La, Ce). Z. Kristallogr. 230, 633-638.
Bohatý, L., Becker, P., Haussühl, E., Nemec, I., Lux, O., Eichler, H. J., Yoneda, H., Shirakawa, A., Kaminskii, A. A., 2015. Single crystals of guanidinium zinc sulfate, [C(NH2)3]2Zn(SO4)2 – growth, structure, vibrational spectroscopy and stimulated Raman scattering. Z. Kristallogr. 230, 639-649.
Fieberg, S., Streit, L., Kiessling, J., Becker, P., Bohatý, L., Kühnemann, F., Buse, K., 2015. Lithium niobate: wavelength and temperature dependence of the thermo-optic coefficient in the visible and near infrared . Proc. SPIE 9347.
Leo, N., Meier, D., Becker, P., Bohatý, L., Fiebig, M., 2015. Magnetically driven second-harmonic generation with phase matching in MnWO4. Optics Express 23, 27700-27706.
Tolédano, P., Ackermann, M., Bohatý, L., Becker, P., Lorenz, T., Leo, N., Fiebig, M., 2015. Primary ferrotoroidicity in antiferromagnets. Phys. Res. B 92, 094431.
Bohatý, L., Held, P., Schneeberger, H., Zheng, T., Becker, P., 2015. Crystal growth, crystal structure and pyroelectric properties of the polar hexagonal antimony tartrates MII[Sb2(C4H2O6)2]·2H2O (MII = Ca, Sr, Pb). Crys. Res. Technol. 50, 482-489.
Baum, M., Komarek, A. C., Holbein, S., Fernández-Díaz, M.-T., André, G., Hiess, A., Sidis, y., Steffens, P., Becker, P., Bohatý, L., Braden, M., 2015. Magnetic structure and multiferroic coupling in pyroxene NaFeGe2O6. New J. Phys. 17, 013045.
Fürst, J., Buse, K., Breunig, I., Becker, P., Liebertz, J., Bohatý, L., 2015. Second-harmonic generation of light at 245 nm in a lithium tetraborate whispering gallery resonator. Opt. Lett. 40, 1932-1935.
Niermann, D., Grams, C. P., Becker, P., Bohatý, L., Schenck, H., Hemberger, J., 2015. Critical Slowing Down near the Multiferroic Phase Transition in MnWO4. Phys. Rev. Lett. 114, 037204.
Kaminskii, A. A., Becker, P., Rhee, H., Eichler, H. J., Kleinschrodt, R., Rückamp, R., Yoneda, H., Shirakawa, A., Bohatý, L., 2015. Zircon, ZrSiO4 -A novel SRS-active crystal. Phys. Status Solidi B 252, 305-315.
Breunig, O., Garst, M., Rosch, A., Sela, E., Buldmann, B., Becker, P., Bohatý, L., Müller, R., Lorenz, T., 2015. Low-temperature ordered phases of the spin-1/2 XXZ chain system Cs2CoCl4. Phys. Rev. B 91, 024423.
Ackermann, M., Andersen, L., Lorenz, T., Bohatý, L., Becker, P., 2015. Anisotropy study of multiferroicity in the pyroxene NaFeGe2O6. New J. Phys. 17, 013045.
Ackermann, M., Lorenz, T., Becker, P., Bohatý, L., 2014. Magnetoelectric properties of A2[FeCl5(H2O)] with A=k, Rb, Cs. J. Phys.: Condens. Matter 26, 506002-506013.
Borchert, M., Wilke, M., Schmidt, C., Kvashnina, K., Jahn, S., 2014. Strontium complexation in aqueous solutions and silicate glasses: Insights from high energy-resolution fluorescence detection X-ray spectroscopy and ab-initio modeling, Geochim. Cosmochim. Acta 142, 535-552.
Jahn, S., Kowalski, P. M., 2014. Theoretical approaches to structure and spectroscopy of Earth materials, Rev. Mineral. Geochem. 78, 691-743.
Finkelstein, G. J., Dera, P. K., Jahn, S., Oganov, A. R., Holl, C. M., Meng, Y., Duffy, T. S., 2014. Phase transitions and equation of state of forsterite to 90 GPa from single-crystal x-ray diffraction and molecular modeling, Am. Mineral. 99, 35-43.
Watenphul, A., Schmidt, C., Jahn, S., 2014. Cr(III) solubility in aqueous fluids at high pressures and temperatures, Geochim. Cosmomchim. Acta 126, 212-227.
Möller, T., Becker, P., Bohatý, L., Hemberger, J., Grüninger, M., 2014. Infrared-active phonon modes in monoclinic multiferroic MnWO4. Phys. Rev B 90, 155105.
Baum, M., Leist, J., Finger, Th., Schmalzl, K., Hiess, A., Regnault, L. P., Becker, P., Bohatý, L., Eckold, G., Braden, M., 2014. Kinetics of the multiferroic switching in MnWO4. Phys. Rev B 89, 144406.
Niermann, D., Grams, C. P., Schalenbach, M., Becker, P., Bohatý, L., Stein, J., Braden, M., Hemberger, J., 2014. Domain dynamics in the multiferroic phase of MnWO4. Phys. Rev B 89, 134412.
Ruiz-Fuertes, J., Bayarjargal, L., Weuionkler, B., Burianek, M., Mühlberg, M., 2014. Polar nanoregions of Ca0.28Ba0.72Nb2O6 probed by second harmonic generation and Raman spectroscopy at high pressure. App. Phys. Letters, 262902.
Woll, M., Burianek, M., Klimm, D., Gorfmam, S., Mühlberg, M., 2014. Characterization of (Bi0.5Na0.5)1-xBaxTiO3 grown by the TSSG method. J. Cryst. Growth 401, 351-354.
Graetsch, H. A., Pandeay, Ch. Sh., Schreuer, J., Burianek M., Mühlberg, M., 2014. Incommensurate modulations of relaxor ferroelectric Ca0.24Ba0.76Nb2O6 (CBN24) and Ca0.31Ba0.69Nb2O6 (CBN31). Acta Cryst. B 70, 743-749.
Kaminskii, A. A., Lux, O., Rhee, H., Eichler, H. J., Yoneda, H., Shirikawa, A., Becker, P., Bohatý, L., 2014. Beryllium Silicate, Be2SiO4(phenakite) - a novel trigonal SRS-active crystal. Laser Photonics Rev. 8, 2324-331.
Baum, M., Finger, Th., Schmalzl, K., Hiess, A., Regnault, L. P., Becker, P., Bohatý, L., Eckold, G., Braden, M., 2014. Kinetics of the multiferroic switching in MnWO4. Phys. Rev B 89, 144406.
Held, P., 2014. Dimethylammonium tetraaqua(hydrogensulfato)sulfatocuprate(II). Acta Cryst. E 70, m119.
Birkenstock, J., Nénert, G., Gesing, Th. M., Burianek, M., Mühlberg, M., Fischer, R. X., 2013. “Forbidden” reflections in neutron diffraction on bismuth metal oxides: symmetry reduction, Λ/2 effect or Umweganregung? Zeitschrift für Kristallographie - Crystalline Materials 228, .
Breunig, O., Garst, M., Sela, E., Buldmann, B., Becker, P., Bohatý, L., Müller, R., Lorenz, T., 2013. Spin-1/2 XXZ Chain System Cs2CoCl4 in a Transverse Magnetic Field. Phys. Rev. Lett. 111, 187202.
Jahn, S., Rahner, R., Dachs, E., Mrosko, M., Koch-Müller, M., 2013. Thermodynamic properties of anhydrous and hydrous wadsleyite, beta-Mg2SiO4, High Press. Res. 33, 584-594.
Sahle, C. J., Sternemann, C., Schmidt, C., Lehtola, S., Jahn, S., Simonelli, L., Huotari, S., Hakala, M., Pylkkänen, T., Nyrow, A., Mende, K., Tolan, M., Hämäläinen, K., Wilke, M., 2013. Microscopic structure of water at elevated pressures and temperatures, PNAS 110, 6301-6306. Commentary by Galli and PanESRF News
Haigis, V., Salanne, M., Simon, S., Wilke, M., Jahn, S., 2013. Molecular dynamics simulations of Y in silicate melts and implications for trace element partitioning, Chem. Geol. 346, 14-21.
Spiekermann, G., Steele-MacInnis, M., Kowalski, P. M., Schmidt, C., Jahn, S., 2013. Vibrational properties of silica species in MgO-SiO2 glasses using ab initio molecular dynamics, Chem. Geol. 346, 22-33.
Kowalski, P. M., Wunder, B., Jahn, S., 2013. Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T, Geochim. Cosmochim. Acta 101, 285-301.
Kaminskii, A. A., Becker, P., Rhee, H., Lux, O., Kaltenbach, A., Eichler, H. J., Shirakawa, A., Yoneda, H., Nêmec, I., Fridichová, M., Bohatý, L., 2013. Stimulated Raman scattering in monoclinic non-centrosymmetric guanyl(1+) hydrogen phosphite (GUHP). Phys. Status Solidi B 250, 1837-1856.
Baum, M., Schmalzl, K., Steffens, P., Hiess, A., Regnault, L. P., Meven, M., Becker, P., Bohatý, L., Braden, M., 2013. Controlling toroidal moments by crossed electric and magnetic fields. Phys. Rev. B 88, 024414.
Bohatý, L., Becker, P., Rhee, H., Kaltenbach, A., Eichler, H. J., Yoneda, H., Shirakawa, A., Ueda, K., Kaminskii, A. A., 2013. Phosgenite, PbCO2CO3Cl2 - a novel SRS-active crystal. Phys. Status Solidi RRL 7, 429–433.
Kaminskii, A. A., Lux, O., Rhee, H., Eichler, H. J., Yoneda, H., Shirakawa, A., Ueda, K., Rückamp, R., Bohatý, L., Becker, P., 2013. Manifestations of nonlinear optical effects in a novel SRS-active crystal-natural topaz, Al2(F1-x(OH)x)2SiO4: many-phonon χ(3)-lasing, more than sesqui-octave Stokes and anti-Stokes multi-wavelength comb lasing, cascaded and cross-cascaded χ(2) ↔ χ(3) Raman-induced interactions under single- and dual-wavelength picosecond collinear coherent pumping, THG and combined SRS-promoting phonon modes. Laser Phys. Lett. 10, 073001.
Kaminskii, A. A., Bohatý, L., Rhee, H., Kaltenbach, A., Lux, O., Eichler, H. J., Rückamp, R., Becker, P., 2013. Cerrussite, PbCO3 - a new SRS-active crystal with high-order Stokes and anti-Stokes lasing. Laser Photonics Rev. 7, 425-431.
Pandey, C. S., Schreuer, J., Burianek, M., Mühlberg, M., 2013. Relaxor behavior of ferroelectric Ca0.22Sr0.12Nb2O6. Appl. Phys. Lett. 102, 022903.
Burianek, M., Krenzel, T. F., Schmittner, M., Schreuer, J., Fischer, R. X., Mühlberg, M., Nènert, G., Schneider, H., Gesing, T. M., 2012. Single crystal growth and characterisation of mullite-type Bi2Mn4O10. Int. J. Mat. Res. 103, 449-454.
Drewitt, J. W. E., Hennet, L., Zeidler, A., Jahn, S., Salmon, P. S., Neuville, D. R., Fischer, H. E., 2012. Structural transformations on vitrification in the fragile glass forming system CaAl2O4, Phys. Rev. Lett. 109, 235501. University of Edinburgh News
Spiekermann, G., Steele-MacInnis, M., Kowalski, P. M., Schmidt, C., Jahn, S., 2012. Vibrational mode frequencies of H4SiO4, D4SiO4, H6Si2O7 and H6Si3O9 in aqueous environment, obtained from ab initio molecular dynamics, J. Chem. Phys. 137, 164506.
Haigis, V., Salanne, M., Jahn, S., 2012. Thermal conductivity of MgO, MgSiO3 perovskite and post-perovskite in the Earth's deep mantle, Earth Planet. Sci. Lett. 355-356, 102-108.
Adjaoud, O., Marquardt, K., Jahn, S., 2012. Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling, Phys. Chem. Minerals 39, 749-760.
Jahn, S., Wunder, B., Koch-Müller, M., Tarrieu, L., Pöhle, M., Watenphul, A., Taran, M. N., 2012. Pressure-induced hydrogen bond symmetrization in guyanaite, beta-CrOOH: Evidence from spectroscopy and ab initio simulations, Eur. J. Mineral. 24, 839-850.
Wunder, B., Jahn, S., Koch-Müller, M., Speziale, S., 2012. The 3.65 A phase, MgSi(OH)6: Structural insights from DFT-calculations and T-dependent IR spectroscopy, Am. Mineral. 97, 1043-1048.
Spiekermann, G., Steele-MacInnis, M., Schmidt, C., Jahn, S., 2012. Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics, J. Chem. Phys. 136, 154501.
Salanne, M., Rotenberg, B., Jahn, S., Vuilleumier, R., Madden, P. A., 2012. Including many-body effects in models for ionic liquids, Theor. Chem. Acc. 131, 1143.
Gurmani, S. F., Jahn, S., Brasse, H., Schilling, F. R., 2001. Atomic scale view on partially molten rocks: Molecular dynamics simulations of melt-wetted olivine grain boundaries, J. Geophys. Res. 116, B12209.
Stein, W.-D., Liebertz, J., Becker, P., Bohatý, L., Braden, M., 2012. Structural investigations of the tetraborates MB4O7 (M = Pb, Sr, Ba). Eur. Phys. J. B 85, 236.1-236.5.
Bohatý, L., Becker, P., Rhee, H., Lux, O., Eichler, H. J., Yoneda, H., Kaminskii, A. A., 2012. Detection of a new SRS-promoting phonon mode and cross cascaded χ(3)-nonlinear lasing in single crystals of calcite (trigonal CaCO3). Laser Photonics Rev. 6, 690-701.
Krenzel, T. F., Schreuer, J., Gesing, T. M., Burianek, M., Mühlberg, M., Schneider, H., 2012. Thermal expansion and elastic properties of mullite-type Bi2Ga4O9 and Bi2Fe4O9 single crystals. Int. J. Mat. Res. 103, 438-448.
Schneider, H., Fischer, R. X., Gesing, T. M., Schreuer, J., Mühlberg, M., 2012. Crystal chemistry and properties of mullite-type Bi2M4O9: An overview. Int. J. Mat. Res. 103, 422-429.
Burianek, M., Krenzel, T. F., Schmittner, M., Schreuer, J., Fischer, R. X., Mühlberg, M., Nènert, G., Schneider, H., Gesing, T. M., 2012. Single crystal growth and characterisation of mullite-type Bi2Mn4O10. Int. J. Mat. Res. 103, 449-454.
Friedrich, A., Biehler, J., Morgenroth, W., Wiehl, L., Winkler, B., Hanfland, M., Tolkiehn, M., Burianek, M., Mühlberg, M., 2012. High-pressure phase transition of Bi2Fe4O9. J. Phys.: Condens. Matter 24, 145401.
Graetsch, H. A., Pandey, C. S., Schreuer, J., Burianek, M., Mühlberg, M., 2012. Incommensurate modulation of calcium barium niobate (CBN28 and Ce:CBN28). Acta Crist. B 86, 101-106.
Becker, P., Libowitzky, E., Bohatý, L., Liebertz, J., Rhee, H., Eichler, H.-J., Kaminskii, A. A., 2012. Temperature-dependent thermo-machanical and Raman spectroscopy study of the SRS-active melilite-type crystal Ca2ZnSi2O7 (hardystonite) at its incommensurate-commensurate phase transition. Phys. Status Solidi A 209, 327-334.
Pandey, C. S., Schreuer, J., Burianek, M., Mühlberg, M., 2011. Anomalous elastic behavior of relaxor ferroelectric Ca0.28Ba0.72Nb2O6:Ce studied by resonant ultrasound spectroscopy. Appl. Phys. Lett. 99, 252901.
Adjaoud, O., Steinle-Neumann, G., Jahn, S., 2011. Transport properties of Mg2SiO4 liquid at high pressure: Physical state of a magma ocean, Earth Planet. Sci. Lett. 312, 463-470.
Kowalski, P. M., Jahn, S., 2011. Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions: an efficient ab initio approach, Geochim. Cosmochim. Acta 75, 6112-6123.
Wunder, B., Meixner, A., Romer, R. L., Jahn, S., 2011. Li-isotope fractionation between silicates and fluids: pressure dependence and influence of the bonding environment, Eur. J. Mineral. 23, 333-342.
Drewitt, J. W. E., Jahn, S., Cristiglio, V., Bytchkov, A., Leydier, M., Brassamin, S., Fischer, H. E., Hennet, L., 2011. The structure of liquid calcium aluminates as investigated by neutron and high-energy x-ray diffraction in combination with molecular dynamics simulation methods, J. Phys.: Condens. Matter 23, 155101 . Corrigendum: J. Phys.: Condens. Matter 24, 099501 (2012).
Kaminskii, A. A., Rhee, H., Lux, O., Eichler, H. J., Bohatý, L., Becker, P., Liebertz, J., Ueda, K., Koltashev, V. V., Hanuza, J., Dong, J., Stavroskii, D. B., 2011. Many-phonon stimulated Raman scattering and related cascaded and cross-cascaded χ(3) - nonlinear optical effects in melilite-type crystal Ca2ZnSi2O7. Laser Phys. Lett. 8, 859-874.
Kaminskii, A. A., Bohatý, L., Becker, P., Rhee, H., Eichler, H. J., Lux, O., Koltashev, V. V., 2011. Stimulated Raman scattering in natural crystals of SrSO4, BaSO4 and PbSO4: High-order Stokes and anti-Stokes generation with single-wavelength UV, visible, and near-IR excitation, as well as cascaded up-conversion nonlinear χ(2) ↔ χ(3) lasing effects under dual-wavelength picosecond collinear coherent pumping. Appl. Phys. B 105, 363-378.
Hoffmann, T. , Thielen, P., Becker, P., Bohatý, L., Fiebig, M., 2011. Time-resolved imaging of magnetoelectric switching in multiferroic MnWO4. Phys. Rev. B 84, 184404.
Pandey, C. S., Schreuer, J., Burianek, M., Mühlberg, M., 2011. Anomalous elastic behavior of relaxor ferroelectric Ca0.28Ba0.72Nb2O6 single crystals. Phys. Rev. B 84, 174102.
Kaminskii, A. A., Nakao, H., Shirakawa, H., Ueda, K., Liebertz, J., Becker, P., Bohatý, L., 2011. CW one-micron (4F3/2 - 4I11/2) laser oscillation of Nd3+ ions in the melilite-type crystal Ca2MgSi2O7:Nd3+(Na+) at its incommensurate- comensurate phase transition. Appl. Phys. B 103, 629-635.
Halevy, A., Megidish, E., Dovrat, L., Eisenberg, H. S., Becker, P., Bohatý, L., 2011. The biaxial nonlinear crystal BiB3O6 as a polarization entangled photon source using non-collinear type-II parametric down-conversion. OPTICS EXPRESS 19, 20420-20434.
Kaminskii, A. A., Nakao, H., Shirakawa, A., Ueda, K., Liebertz, J., Becker, P., Bohatý, L., 2011. CW one-micron (4F3/2 - 4I11/2) laser oscillation of Nd3+ ions in the melilite-type crystal Ca2MgSi2O7:Nd3+(Na+) at its incommensurate- comensurate phase transition. Appl. Phys. B 103, 629-635.
Held, P., van der Wolf, B., Bohatý, L., Becker,P., 2011. Neodymium(III) molybdenum(VI) borate, NdBO2MoO4. Acta Cryst. E 67, i36.
Mühlberg, M., 2011. The mystery of the giant crystals. A film directed by Javier Trueba. Written and presented by Juan Manual Garcia Ruiz.Madrid Sacientific Films,2010. Cat No. H R5-208. Duration 110 min. Format: HD (16:9). Available on DVD and Blu-Ray. Price USD 18. J. Appl. Cryst. 44, 659.
2006 - 2010
Chen, C.-S., Chou, C.-C., Chang, S.-W., Fischer, R. X., Schneider, H., 2010. First-principles study on variation of lattice parameters of mullite Al4+2xSi2-2xO10-x (x = 0.125, 0.250, 0.375). Americ. Mineral. 95, 1617-1623.
Finger, T,. Senff, D., Schmalzel, K., Schmidt, W., Regnault, L. P., Becker, P., Bohatý, L., Braden, M., 2010. Polarized-neutron-scattering studies on the chiral magnetism in multiferroic MnWO4. J. Phys.: Conference Ser. 211, 012001.
Hanuza, J., Maczka, M., Ptak, M., Lorenc, J., Hermanowicz, K., Becker, P., Bohatý, L., Kaminskii, A. A., 2010. Polarised IR and Raman spectra, temperature dependence of phonons and lattice dynamic calculations for M'2M''Ge2O7 pyrogermanates (M'= Sr, Ba; M''= Mg, Zn). J. Raman Spectrosc. 41, 782 - 789.
Jahn, S., Schmidt, C., 2010. Speciation in aqueous MgSO4 fluids at high pressures and high temperatures from ab initio molecular dynamics and Raman spectroscopy, J. Phys. Chem. B 114, 15565-15572.
Jahn, S., 2010. Integral modeling approach to study the phase behavior of complex solids: Application to phase transitions in MgSiO3 pyroxenes, Acta Cryst. A66, 535-541.
Hanuza, J., Maczka, M., Lorenc, J., Kaminskii, A. A., Bohatý, L., Becker, P., 2010. Polarised IR and Raman spectra of non-centrosymmetric Na3Li(MoO4)2 ⋅ 6 H2O crystal - a new Raman laser material. J. Raman Spectrosc. 41, 424 - 430.
Hollmann, N., Hu, Z., Willers, T., Bohatý, L., Becker, P., Tanaka, A., Hsieh, H. H., Lin, H.-J., Chen, C. T., Tjeng, L. H., 2010. Local symmetry and magnetic anisotropy in multiferroic MnWO4 and antiferromagnetic CoWO4 studied by soft x-ray absorption spectroscopy. Phys. Rev. B 82, 184429.
Kaminskii, A. A., Nakao, H., Bohatý, L., Becker, P., Liebertz, J., Kleinschrodt, R., Ueda, K., Shirakawa, A., 2010. Stimulated emission (4F3/2 → 4I11/2 channel) with LD and Xe-flashlamp pumping of tetragonal, incommensurately modulated Ca2MgSi2O7:Nd3+(Na+) - a new disordered laser crystal. Laser Phys. Lett. 7, 876 - 883.
Kaminskii, A. A., Bohatý, L., Becker, P., Kleinschrodt, R., Eichler, H. J., Rhee, H., Ueda, K., Shirakawa, A., Koltashev, V. V., 2010. More than two-octaves span of the Stikes and anti-Stokes picoseconds lasing comb in orthorhombic natural single crystals of Celestine, SrSO4. Laser Phys. Lett. 7, 743 - 751.
Meier, D., Leo, N., Yuan, G. Lottermoser, Th., Fiebig, M., Becker, P., Bohatý, L., 2010. Second harmonic generation on incommensurate structures: The case of multiferroic MnWO4. Phys. Rev. B 82, 155112.
Meier, D., Leo, N., Lottermoser, Th., Becker, P., Bohatý, L., Fiebig, M., 2010. Imaging of Hybrid-Multiferroic and Translation Domains in a Spin-Spiral Ferroelectric. Mater. Res. Symp. Proc. 1199, F02-07.
Friedrich, A., Juarez-Arellano, E. A., Haussühl, E., Boehler, R., Winkler, B., Wiehl, L., Morgenroth, W., Burianek, M., Mühlberg, M., 2010. Persistence of the stereochemical activity of the Bi3+ lone electron pair in Bi2Ga4O9 up to 50 GPa and crystal structure of the high-pressure phase. Acta. Cryst. 66, 323-337.
Baker; P. J., Lewtas, H. J., Blundell, S. J., Lancaster, T., Franke, I., Hayes, W., Pratt, F. L., Bohatý, L., Becker, P., 2010. Muon-spin relaxation and heat capacity measurements on the magnetoelectric and multiferroic pyroxenes LiFeSi2O6 and NaFeSi2O6. Phys. Rev. B 81, 214403.
Becker, P., Bohatý, L., Liebertz, J., Kleebe, H.-J., Müller, M., Eichler, H. J., Rhee, H., Hanuza, J., Kaminskii, A. A., 2010. Non-centrosymmetric tetragonal Sr2ZnGe2O7 - a novel melilite-type nonlinear-laser crystal offering χ (2)-, χ (3)-, and cascaded(χ(2) ↔ χ(3)) interactions. Laser Phys. Lett. 7, 367-377.
Finger, T., Senff, D., Schmalzl, K., Schmidt, W., Regnault, L. P., Becker, P., Bohatý, L., Braden, M., 2010. Electric field control of the chiral magnetism of multiferroic MnWO4 as seen via polarized neutron diffraction. Phys. Rev. B 81, 054430.
Bohatý, L., Fröhlich, R., Held, P., Becker, P., 2010. Non-centrosymmetric ammonium rare-earth nitrates (NH4)2RE(NO3)5·4H2O: Crystal structure, crystal growth and optical properties. Europ. J. Inorg. Chem. 18, 2642-2648.
Fleck, M., Emmerich, R., Bohatý, L., 2010. Crystal structure of caesium (L)-aspartate and an overview of crystalline compounds of aspartic acid with inorganic constituents. Cryst. Res. Technol. 45, 883-887.
Kaminskii, A. A., Bohatý, L., Becker, P., Liebertz, J., Eichler, H. J., Rhee, H., Hanuza, J., 2010. Cascaded nonlin ar-laser interactions in melilite-type crystals of Sr2MgGe2O7 and Ba2ZnGe2O7. Laser Phys. Lett. 7, 528-543.
Kaminskii, A. A., Bohatý, L., Becker, P., Eichler, H. J., Rhee, H., 2010. Manifestations of new χ(3)-nonlinear laser interaction in calcite (CaCO3) single crystals under one-micron picosecond pumping: more than two-octave spanned of Stokes and anti-Stokes multi-wavelength comb and third harmonic generation via cascaded parametric lasing. Laser Phys. Lett. 7, 142-152.
Simons, B., 2010. Calculation of thermodynamic parameters of melts from experimentally determined liquidus-curves. Cryst. Res. Technol. 45, 124-132.
Kaminskii, A. A., Bohatý, L., Becker, P., Held, P., Eichler, H. J., Rhee, H., Hanuza, J., 2009. Orthorhombic tris(glycine) zinc chloride Gly3ZnCl2 - a new semi-organic many-phonon SRS crystal manifesting different nonlinear-laser (χ(3) ↔ χ(2)) interactions under one-micron picosecond pumping. Laser Phys. Lett. 6, 872-885.
Marquardt, H., Speziale, S., Jahn, S., Ganschow, S., Schilling, F. R., 2009. Single-crystal elastic properties of (Y,Yb)3Al5O12, J. Appl. Phys. 106, 093519.
Demmel, F., Seydel, T., Jahn, S., 2009. Sodium diffusion in cryolite at elevated temperatures studied by quasielastic neutron scattering, Solid State Ionics 180, 1257-1260.
Jahn, S., Wunder, B., 2009. Lithium speciation in aqueous fluids at high P and T studied by ab initio molecular dynamics and consequences for Li-isotope fractionation between minerals and fluids, Geochim. Cosmochim. Acta 73, 5428-5434.
Jahn, S., Martonak, R., 2009. Phase behavior of protoenstatite at high pressure studied by atomistic simulation, Am. Mineral. 94, 950-956.
Heine, U., Völker, U., Betzler, K., Burianek, M., Mühlberg, M., 2009. The ferroelectric phase transition of calcium barium niobate: experimental evidence of Smolenskii's model for diffuse phase transitions? New J. Phys. 11, 083021-083030
Burianek, M., Mühlberg, M., Woll, M., Schmücker, M., Gesing, T. M., Schneider, H., 2009. Single Crystal Growth and Characterization of mullite-type orthorhombic Bi2M4O9 (M=Al3+Ga3+Fe3+). Cryst. Res. Technol. 44, 1156-1162.
Meier, D., Leo, N., Maringer, M., Lottermoser, T., Becker, P., Bohatý, L., Fiebig, M., 2009. Topology and manipulation of multiferroic hybrid domains in MnWO4. Phys. Rev. B 80, 224420.
Meier, D., Maringer, M., Lottermoser, Th., Becker, P., Bohatý, L., Fiebig, M., 2009. Observation and Coupling of Domains in a Spin-Spiral Multiferroic. Phys. Rev. Lett. 102, 107202.
Palomares, F. J., Paz, E., Soria, F., Moya, J. S., Burianek, M., Mühlberg, M., Schneider, H., 2009. Surface Chemistry of Ion Irradiated and Heat-Treated Mullite-Type Bi2Ga4O9 Single Crystals. J. Am. Ceram. Soc. 92, 02993-2998.
Schmidt, O., Gorfman, S., Bohatý, L., Neumann, E., Engelen, B., Pietsch, U., 2009. Investigations of the bond-selective response in a piezoelectric Li2SO4.H2O crystal to an applied external electric field. Acta Cryst. A 65, 267-275.
López-de-la-Torre, L., Friedrich, A., Juarez-Arellano, E. A., Winkler, B., Wilson, D. J., Bayarjargal, L., Hanfland, M., Burianek, M., Mühlberg, M., Schneider, H., 2009. High-pressure behavior of the ternary bismuth oxides Bi2Al4O9,Bi2Ga4O9 and Bi2Mn4O10. J. Sol.Stat. Chem. 182, 1767-777.
Becker, P., Held, P., Liebertz, J., Bohatý, L., 2009. Optical properties of the germanate melilites Sr2MgGe2O7, Sr2ZnGe2O7 and Ba2ZnGe2O7. Cryst. Res. Technol. 46, 603-612.
Kaminskii, A. A., Bohatý, L., Becker, P., Held, P., Rhee, H., Eichler, H. J., Hanuza, J., 2009. Trigonal Na3Li(MoO4)2.6H2O - a new many-phonon SRS molybdate crystal offering numerous nonlinear-laser interactions: several cascaded lasing (χ(3) ↔ χ(2)) effects and more than sesqui-octave Stokes and anti-Stokes comb generation under one-micron picosecond pumping. Laser Phys. Lett. 5, 335-350.
van der Wolf, B., Held, P., Becker, P., 2009. The lanthanum(III)molybdate La4Mo7O27. Acta Cryst. E 65 , i59.
Fleck, M., Lengauer, C., Bohatý, L., Tillmanns, E., 2008. Syntheses, crystal structures and thermal behaviour of novel L-alanine halogenide compounds. Acta Chim. Slov. 55, 880-888.
Becker, P., Fröhlich, R., 2008. Polymorphy of monoclinic terbium triborate, TbB3O6. Cryst. Res. Technol. 11, 1240-1246.
Adjaoud, O., Steinle-Neumann, G., Jahn, S., 2008. Mg2SiO4 liquid under high pressure from molecular dynamics, Chem. Geol. 256, 184-191.
Jahn, S., Ollivier, J., Demmel, F., 2008. Fast ionic mobility in cryolite studied by quasielastic neutron scattering, Solid State Ionics 179, 1957-1961.
Jahn, S., 2008. Atomic structure and transport properties of MgO-Al2O3 melts: A molecular dynamics simulation study, Am. Mineral. 93, 1486-1492.
Jahn, S., Madden, P. A., 2008. Atomic dynamics of alumina melt: A molecular dynamics simulation study, Condens. Matter Phys. 11, 169-178.
Jahn, S., 2008. High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation, Am. Mineral. 93, 528-532.
Jahn, S., Martonak, R., 2008. Plastic deformation of orthoenstatite and the ortho- to high-pressure clinoenstatite transition: A metadynamics simulation study, Phys. Chem. Minerals 35, 17-23.
Kaminskii, A. A., Bohatý, L., Becker, P., Eichler, H. J., Rhee, H., 2008. New nonlinear laser effects in α-quartz (SiO2): wideband Stokes and anti-Stokes comb generation and cascaded χ(3) ↔ χ(2) lasing effect. Physics-Uspekhi 51, 899-909.
Kocadag, M., Fleck, M., Bohatý, L., 2008. catena-Poly[[manganese(II)-tris(μ-betaine–κ2O:O')] tetrabromidomanganate(IV)]. Acta Cryst. E 64, m1273-m1274.
Kaminskii, A. A., Bohatý, L., Becker, P., Liebertz, J., Held, P., Eichler, H. J., Rhee, H., Hanuza, J., 2008. Tetragonal Ba2MgGe2O7 – a novel multifunctional optical crystal with numerous manifestations of nonlinear laser effects: almost sesqui-octave Stokes and anti-Stokes combs and cascaded χ(3) → χ(2) lasing with involved second and third harmonic generation. Laser Phys. Lett. 5, 845-868.
Becker, P., van der Wolf, B., Bohatý, L., Dong, J., Kaminskii, A. A., 2008. Monoclinic LaBO2MoO4:Nd3+ - a new SE- and χ(3) → χ(2)-active crystal for multifunctional lasers. Laser Phys. Lett. 5, 737-745.
Hanuza, J., Maczka, M., Lorenc, J., Kaminskii, A. A., Bohatý, L., Becker, P., 2008. Polarised IR and Raman spectra of non-centrosymmetric Na3Li(SeO4)2.6H2O single crystal - A new Raman laser material. Spectrochimica Acta A 71, 68-72.
Hanuza, J., Maczka, M., Lorenc, J., Kaminskii, A. A., Becker, P., Bohatý, L., 2008. Polarized Raman and IR spectra of non-centrosymmetric PbB4O7 single crystal. J. Raman Spectrosc. 39, 409-414.
Mühlberg, M., Burianek, M., Joschko, B., Klimm, D., Danilewsky, A., Gelissen, M., Bayarjargal, L., Görler, G. P., Hildmann, B. O., 2008. Phase Equilibria, Crystal Growth and Characterization of the Novel Ferroelectric Tungsten Bronzes CaxBa1-xNb2O6 (CBN) and CaxSryBa1-x-yNb2O6 (CSBN). J. Crystal Growth 310, 2288-2294.
Fleck, M., Held, P., Schwendtner, K., Bohatý, L., 2008. New Compounds of glycine with metal halogenides. Z. Kristallogr. 223, 212-221.
Kaminskii, A. A., Rhee, H., Eichler, H. J., Bohatý, L., Becker, P., Takaichi, K., 2008. Wide-band Raman Stokes and anti-Stokes comb lasing in a BaF2 single crystal under picosecond pumping. Laser Phys. Lett. 5, 304-310.
Kaminskii, A. A., Akchurin, M. Sh., Becker, P., Ueda, K., Bohatý, L., Shirakawa, A., Takurakawa, M., Takaichi, K., Yagi, H., Dong, J., Yanagitani, T., 2008. Mechanical and optical properties of Lu2O3 host ceramics for Ln3+ lasants. Laser Phys. Lett. 5, 300-303.
Fleck, M., Becker, P., Bayarjargal, L., Ochrombel, R., Bohatý, L., 2008. Crystal growth, crystal structure and physical properties of polar orthorhombic tris(glycine)zinc chloride. Cryst. Res. Technol. 43, 127-134.
Becker, P., Bohatý, L., Rhee, H., Eichler, H. J., Hanuza, J., Kaminskii, A. A., 2008. Observation of many-phonon stimulated Raman scattering and related cascaded nonlinear-laser effects in monoclinic LaBO2MoO4 single crystals. Laser Phys. Lett. 5, 114-121.
Stein, W.-D., Cousson, A., Becker, P., Bohatý, L., Braden, M., 2007. Temperature-dependent X-ray and neutron diffraction study of BiB3O6. Z. Kristallogr. 222, 680-689.
Takaichi, K., Yagi, H., Becker, P., Shirakawa, A., Ueda, K., Bohatý, L., Kaminskii, A. A., 2007. New data on investigation of novel crystalline laser ceramic on the base of cubic scandium sesquioxide: two-band tunable CW generation of Yb3+:Sc2O3 with laser-diode pumping and the dispersion of refractive index in the visible and near-IR of undoped Sc2O3. Laser Phys. Lett. 4, 503-510.
Hennet, L., Pozdnyakova, I., Cristiglio, V., Cuello, G. J., Jahn, S., Krishnan, S., Saboungi, M.-L., Price, D. L., 2007. Short- and intermediate-range order in levitated liquid aluminates, J. Phys.: Condens. Matter 19, 455210.
Jahn, S., Suck, J.-B., Koza, M. M., 2007. Atomic dynamics in liquid KxSb1-x alloys, J. Non-Cryst. Solids 353, 3145-3148.
van de Moortèle, B., Reynard, B., McMillan, P. F., Wilson, M., Beck, P., Gillet, P., Jahn, S., 2007.Shock-induced transformation of olivine to a metastable (Mg,Fe)2SiO4 polymorph in Martian meteorites, Earth Planet. Sci. Lett. 261, 469-475.
Pozdnyakova, I., Hennet, L., Brun, J.-F., Zanghi, D., Brassamin, S., Cristiglio, V., Price, D. L., Albergamo, F., Bytchkov, A., Jahn, S., Saboungi, F.-L., 2007. Longitudinal excitations in Mg-Al-O refractory oxide melts studied by inelastic x-ray scattering, J. Chem. Phys. 126, 114505.
Jahn, S., Madden, P. A., 2007. Modeling Earth materials from crustal to lower mantle conditions: A transferable set of interaction potentials for the CMAS system, Phys. Earth Planet. Int. 162, 129-139.
Jahn, S., Madden, P. A., 2007. Structure and dynamics in liquid alumina: simulations with an ab initio interaction potential, J. Non-Cryst. Solids 353, 3500-3504.
Kaminskii, A. A., Bohatý, L., Becker, P., Eichler, H. J., Rhee, H., Maczka, M., Hanuza, J., 2007. Monoclinic ethylenediamine (+)-tartrate (NH3CH2CH2NH3)((+)-C4H4O6) (EDT) - a new organic non-centrosymmetric crystal for Raman laser converters with large (≈ 3000 cm-1) frequency shifts. Laser Phys. Lett. 4, 291-303.
Stein, W.-D., Cousson, A., Becker, P., Bohatý, L., Braden, M., 2007. Temperature-dependent X-ray and neutron diffraction study of BiB3O6. Z. Kristallogr. 222, 680-689.
Becker, P., Bohatý, L., Eichler, H. J., Rhee, H., Kaminskii, A. A., 2007. High-gain Raman induced multiple Stokes and anti-Stokes generation in monoclinic multiferroic MnWO4 single crystals. Laser Phys. Lett. 4, 884-889.
Kaminskii, A. A., Bohatý, L., Becker, P., Liebertz, J., Bayarjargal, L., Hanuza, J., Eichler, H. J., Rhee, H., Dong, J., 2007. High-order stimulated Raman scattering and cascaded nonlinear lasing effects in crystals of χ(3) → χ(2)-active orthorhombic PbB4O7. Laser Phys. Lett. 4, 660.
Kaminskii, A. A., Bohatý, L., Becker, P., Eichler, H. J., Rhee, H., 2007. Many-wavelength picosecond Raman Stokes and anti-Stokes comb lasing of cubic SrF2 single crystal in the visible and near-IR. Laser Phys. Lett. 4, 668.
Jodlauk, S., Becker, P., Mydosh, J. A., Khomskii, D., Lorenz, T., Streltsov, S. V., Hezel, D. C., Bohatý, L., 2007. Pyroxenes: a new class of multiferroics. J. Phys. Condens. Matter 19, 432201 (9pp).
Gorfman, S., Schmidt, O., Pietsch, U., Becker, P. and Bohatý,L., 2007. X-ray diffraction study of the piezoelectric properties of BiB3O6 single crystals. Z. Kristallogr. 222, 396-401.
Bohatý, L., Bayerjargal, L., Becker, P., 2007. Linear and nonlinear optical properties of yttrium formate dihydrate, Y(HCOO)3.2H2O. Appl. Phys. B 86, 523-527.
Mühlberg, M., 2007. Phase Diagrams for Crystal Growth (Eds. Hans J. Scheel and Pete Capper) in CRYSTAL GROWTH TECHNOLOGY - From Fundamentals and Simulation to Large-scale Production, WILEY-VCH.
Burianek, M., Joschko, B., Kerkamm, I., Schönbeck, T., Klimm, D., Mühlberg, M., 2007. Crystal Growth and Characterization of CaxBa1-xNb2O6 (CBN) in the Composition Range 0.22 lower than xCa lower than 0.35. J. Crystal Growth 299, 413-417.
Kaminskii, A. A., Bohatý, L., Becker, P., 2007. New materials for optical frequency conversion via stimulated Raman scattering and cascaded χ(3) → χ(2) processes. Ferroelectrics 352, 42-49.
Kaminskii, A. A., Bohatý, L., Becker, P., Held, P., Eichler, H. J., Rhee, H., 2007. Trigonal Na3Li(SeO4)2.6H2O crystal - a novel SRS-active material with high Raman gain coefficient. Phys. Stat. Sol. (RRL) 1, R16-R18.
Bohatý, L., Haussühl, S., Becker, P., 2007. Mechanical, thermomechanical and piezoelastic properties of rare earth formates Y(HCOO)3.2H2O and Er(HCOO)3.2H2O. Phys. Stat. Sol. (a) 204, 745-754.
Knyrim, J. S., Becker, P., Johrendt, D., Huppertz, H., 2006. A new non-centrosymmetric modification of BiB3O6. Angew. Chem. 45, 8239-8241.
Heyer, O., Hollmann, N., Klassen, I., Jodlauk, S., Bohatý, L., Becker, P., Mydosh, J. A., Lorenz, T., Khomskii, D., 2006. A new multiferroic material: MnWO4. J. Phys. Condens. Matter 18, L471-L475.
Kaminskii, A. A., Bohatý, L., Becker, P., Liebertz, J., Eichler, H. J., Rhee, H., 2006. Stimulated Raman scattering and cascaded nonlinear laser (χ(3) → χ(2)) effects in tetragonal non-centrosymmetric Li2B4O7 single crystals. Laser Phys. Lett. 3, 519-530.
Aisa, D., Aisa, S., Babucci, E., Barocchi, F., Cunsolo, A., d'Anca, F., De Francesco, A., Formisano, F., Gahl, T., Guarini, E., Jahn, S., Laloni, A., Mutka, H., Orecchini, A., Petrillo, C., Pilgrim, W.-C., Piluso, A., Sacchetti, F., Suck, J.-B., Venturi, G., 2006. The Brillouin spectrometer BRISP at the ILL, Physica B 385-386, 1092-1094.
Heaton, R. J., Madden, P. A., Clark, S., J., Jahn, S., 2006. Condensed phase ionic polarizabilities from plane wave density functional theory calculations, J. Chem. Phys. 125, 144104.
Jahn, S., Madden, P. A., Wilson, M., 2006. Transferable interaction model for Al2O3, Phys. Rev. B 74, 024112.
Madden, P. A., Heaton, R., Aguado, A., Jahn, S., 2006. From first-principles to material properties, J. Mol. Struc. (Theochem) 771, 9-18.
Kaminskii, A. A., Bohatý, L., Becker, P., Held, P., Eichler, H. J., Rhee, H., Hanuza, J., Maczka, M., 2006. Cubic N(CH2CH2NH3)3Br3 crystal - a novel non-centrosymmetric organic material for Raman laser converters with large frequency shift. Laser Phys. Lett. 3, 490-494.
Schreuer, J., Burianek, M., Mühlberg, M., Winkler, B., Wilson, D. J., Schneider, H., 2006. Crystal Growth and elastic properties of orthorhombic Bi2Ga4O9. J. Phys. Condens. Matter 18, 10977-10988.
Burianek, M., Muehlberg, M., 2006. Fig. 11137 - System Bi2O3 - B2O3. Phase Diagrams for ceramists, Vol. XIV (Oxides) of the American Ceramic Society & the National Institute of Standards and Technology (NIST).
Jia, C. L., Schubert, J., Heeg, T., Mi, S. B., Chen, H. Y., Joschko, B., Burianek, M., Mühlberg, M., Urban, K., 2006. Tailoring the orientations of complex niobate films on perovskite substrates. Acta Materialia 54, 2383-2391.
Fleck, M., Bohatý, L., 2006. Compounds of glycine with metal sulfates and thiosulfates: glycine cobalt sulfate pentahydrate, glycine sodium thiosulfate dihydrate and glycine potassium thiosulfate. Acta Cryst. C62, m22-m26.
Haussühl, S., Bohatý, L., Becker, P., 2006. Piezoelectric and elastic properties of the nonlinear optical material bismuth triborate, BiB3O6. Appl. Phys. A 82, 495-502.
Burianek, M., Haussühl, S., Kugler, M., Wirth., V., Mühlberg, M., 2006. Some physical properties of boron sillenite: Bi24.5B2O38.25. Cryst. Res. Technol. 41, 375-378.
Podlojenov, S., Stade, J., Burianek, M., Mühlberg, M., 2006. Study on the ferroelectric phase transition in potassium lithium niobate (KLN). Cryst. Res. Technol. 41, 344-348.
Geretovsky, Z., Deppert, K., Karlsson, L. S., Karlsson, M. N. A., Malm, J.-O., Mühlberg, M., 2006. Aerosol phase generation of In-Se nanoparticles. J. Nanosci. Nanotechnol. 6, 600-611.
Haussühl, S., Bohatý, L., Becker, P., 2006. Piezoelectric and elastic properties of the nonlinear optical material bismuth triborate, BiB3O6. Appl. Phys. A 82, 495-502.
1999 - 2005
Becker, P., Bohatý, L., Fröhlich, R., Eichler, H. J., Ueda, K., Takaichi, K., Hanuza, J., Maczka, M., Rhee, H., Kaminskii, A. A., 2005. Non-centrosymmetric molybdates CsLiMoO4 and CsLiMoO4.1/3H2O: crystal growth, polymorphism, efficient Stokes and anti-Stokes generation and cascaded self-frequency [χ(3)(SRS) → χ(2)(SFM)] conversion effects. Phys. Stat. Sol. (a) 202, 2543-2564.
Aisa, D., Babucci, E., Barocchi, F., Cunsolo, A., d'Anca, F., De Francesco, A., Formisano, F., Gahl, T., Guarini, E., Jahn, S., Laloni,
Krishnan, S., Hennet, L., Jahn, S., Key, T. A., Saboungi, M.-L., Madden, P. A., Price, D. L., 2005. The structure of normal and supercooled liquid aluminum oxide, Chem. Mater. 17, 2662-2666.
A., Mutka, H., Orecchini, A., Petrillo, C., Sacchetti, F., Suck, J.-B., Venturi, G., 2005. The development of the BRISP spectrometer at the Institut Laue-Langevin, Nucl. Instrum. Meth. A 544, 620-642.
Bohatý, L., Becker, P., Eichler, H. J., Hanuza, J., Maczka, M., Takaichi, K., Ueda, K., Kaminskii, A. A., 2005. Efficient stimulated Raman scattering and cascaded nonlinear χ(3) → χ(2) → χ(3) lasing effects in non-centrosymmetric Li2SO4.H2O single crystals. Laser Physics 15, 1509-1522.
Fleck, M., Bohatý, L., 2005. Two novel glycine metal halogenides: catena-poly[[[diaquanickel(II)]-di-μ-glycine]dibromide] and catena-poly[[[tetraaquamagnesium(II)]-μ-glycine]dichloride]. Acta Cryst. C61, m412-m416.
Fleck, M., Bohatý, L., 2005. Catena-Poly[[[tetraaquamagnesium(II)]-μ-glycine-K2O:O']dinitrate]. Acta Cryst. E61, m1887-m1889.
Fleck, M., Bohatý, L., 2005. Catena-Poly[[[tetraaquanickel(II)]-μ-glycine-K2O:O']dinitrate]. Acta Cryst. E61, m1890-m1893.
Gössling, A., Möller, T., Stein, W.-D., Becker, P., Bohatý, L., Grüninger, M., 2005. Phonon modes of monoclinic BiB3O6. Phys. Stat. Sol. (b) 242, R85-R87.
Sani, E., Rabe, M., Reck, G., Becker, P., Roßberg, M., Bertram, R., Klimm, D., 2005. Growth and Characterization of LiCaGaF6. Cryst. Res. Technol. 40, 26-31.
Jahn, S., Suck, J.-B., 2004. Experimental evidence for the bimodal character of the vibrational spectrum of Zintl-type liquids, Europhys. Lett. 67, 793-799.
Formisano, F., Guarini, E., Orecchini, A., Cunsolo, A., Jahn, S., Venturi, G., Mutka, H., d'Anca, F., Gahl, T., Aisa, D., Babucci, E., Laloni, A., Barocchi, F., Petrillo, C., Sacchetti, F., Suck, J.-B., 2004. Progress on the construction of the thermal neutron scattering spectrometer BRISP, Physica B 350, E795-E797.
Wilson, M., Jahn, S., Madden, P. A., 2004. The construction and application of a fully flexible computer simulation model for lithium oxide, J. Phys.: Condens. Matter 16, S2795-S2810.
Jahn, S., Suck, J.-B., 2004. Atomic dynamics in liquids with competing interactions, Phys. Rev. Lett. 92, 185507.
Jahn, S., Madden, P. A., Wilson, M., 2004. Dynamic simulation of the pressure-driven phase transformations in crystalline Al2O3, Phys. Rev. B 69, 020106(R).
Aguado, A., Bernasconi, L., Jahn, S., Madden, P. A., 2003. Multipoles and interaction potentials in ionic materials from planewave-DFT calculations, Faraday Discuss. 124, 171-184.
Jahn, S., Pratesi, G., Suck, J.-B., 2002. The atomic dynamics of liquid RbxSb1-x, Appl. Phys. A 74, S1664-S1666.
Jahn, S., Suck, J.-B., 2002. Monte-Carlo simulation of a single monochromator neutron Brillouin spectrometer, Appl. Phys. A 74, S1465-S1467.
Jahn, S., Suck, J.-B., 2002. The microscopic dynamics of liquid NaxSn1-x, J. Non-Cryst. Solids 312-314, 134-137.
Jahn, S., Suck, J.-B., 1999. Monte-Carlo simulation of a neutron Brillouin scattering spectrometer, Nucl. Instrum. Meth. A 438, 452-459.
Jahn, S., Pratesi, G., Suck, J.-B., 1999. Collective atomic dynamics in molten Rb100-xSbx investigated by inelastic neutron scattering, J. Non-Cryst. Solids 250-252, 263-266.