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Lattice Dynamics of Sb 2 Se 3 from Inelastic Neutron and X‐Ray Scattering
Author(s) -
Herrmann Markus G.,
Stoffel Ralf P.,
Sergueev Ilya,
Wille Hans-Christian,
Leupold Olaf,
Ait Haddouch Mohammed,
Sala Gabriele,
Abernathy Doug L.,
Voigt Jörg,
Hermann Raphaël P.,
Dronskowski Richard,
Friese Karen
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000063
Subject(s) - orthorhombic crystal system , debye model , inelastic neutron scattering , neutron diffraction , inelastic scattering , lattice constant , debye , phonon , diffraction , materials science , scattering , lattice (music) , condensed matter physics , crystallography , chemistry , crystal structure , physics , optics , acoustics
The lattice dynamics of orthorhombic Sb 2 Se 3 is studied by a combination of inelastic neutron and 121 Sb nuclear inelastic scattering giving access to the total and Sb partial density of phonon states (DPS). The Se partial DPS is determined from the difference between the total and Sb partial DPS. The total DPS is determined at 39, 150, and 300 K, and an analysis of the temperature‐induced mode shifts in combination with low‐temperature powder diffraction data is provided. Using an earlier reported theoretical approach, the corresponding total and partial DPS of Sb 2 Se 3 are calculated by first‐principles calculations. Herein, a detailed analysis of the Grüneisen parameter, element‐specific and bulk Debye temperatures, and the mean force constants as derived from the experimental data and discrete Fourier transform calculations is provided. In general, the calculations underestimate the strength of the covalent Sb Se bonds.