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Complex experimental and theoretical study of KIn5S8 crystals: vibrational and thermodynamic properties
Russian version
Pankrushina E. A. 1, Roginskii E. M. 2, Chareev D. A. 3, Ilin G. S. 4, Votyakov S. L. 1
1A. N. Zavaritsky Institute of Geology and Geochemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russia
2Ioffe Institute, St. Petersburg, Russia
3Institute of Experimental Minerology RAS, Chernogolovka, Moscow District, Russia
4Kola Science Centre of the Russian Academy of Sciences, Apatity, Russia
Email: lizaveta.94@list.ru, e.roginskii@mail.ioffe.ru, charlic@mail.ru, grinart7@gmail.com, vsl.yndx@yandex.ru
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The structural and dynamic properties of the KIn5S8 crystal were studied experimentally and theoretically using the density functional theory. Single-crystal X-ray diffraction analysis allowed us to refine the structural parameters of the crystalline phase with the space group C2/m (N 12), while quantum chemical calculations predict the coexistence of three low-temperature phases, namely P-1 (N 2), P21 (N 4), P21/c (N 14). Using the quasi-harmonic approximation for KIn5S8 at 300 K, the values of the thermal expansion coefficient (3.90·10-5 K-1) and the bulk modulus (37.23 GPa) were obtained. The Debye temperature thetaD was also determined, which allowed us to estimate, using the empirical Slack-Morelli formula, the lattice thermal conductivity due to phonon-phonon interaction, which was kappa_L=0.41 W/(mK) at 300 K. For the first time, the temperature and pressure dependences of the Raman spectra of KIn5S8 were experimentally obtained in situ and analyzed. A strong manifestation of anharmonicity of vibrational modes in the center of the Brillouin zone was revealed, indicating the potential of using KIn5S8 crystals in the field of phonon engineering of anharmonicity. Keywords: Raman spectroscopy, DFT, chalcogenides, anharmonicity, thermal conductivity.
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