In:
physica status solidi (b), Wiley, Vol. 257, No. 6 ( 2020-06)
Abstract:
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.
Type of Medium:
Online Resource
ISSN:
0370-1972
,
1521-3951
DOI:
10.1002/pssb.202000063
Language:
English
Publisher:
Wiley
Publication Date:
2020
detail.hit.zdb_id:
208851-4
detail.hit.zdb_id:
1481096-7
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