TY  - JOUR
AU  - Herrmann, Markus
AU  - Stoffel, Ralf P.
AU  - Sergueev, Ilya
AU  - Wille, Hans-Christian
AU  - Leupold, Olaf
AU  - Ait Haddouch, Mohammed
AU  - Sala, Gabriele
AU  - Abernathy, Doug L.
AU  - Voigt, Jörg
AU  - Hermann, Raphaël P.
AU  - Dronskowski, Richard
AU  - Friese, Karen
TI  - Lattice Dynamics of Sb 2 Se 3 from Inelastic Neutron and X‐Ray Scattering
JO  - Physica status solidi / B Basic research B
VL  - 257
IS  - 6
SN  - 1521-3951
CY  - Weinheim
PB  - Wiley-VCH
M1  - FZJ-2020-01776
SP  - 2000063
PY  - 2020
AB  - The lattice dynamics of orthorhombic Sb2Se3 is studied by a combination of inelastic neutron and 121Sb 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 Sb2Se3 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000527883000001
DO  - DOI:10.1002/pssb.202000063
UR  - https://juser.fz-juelich.de/record/875055
ER  -