Journal Article

FZJ-2020-01776

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Lattice Dynamics of Sb 2 Se 3 from Inelastic Neutron and X‐Ray Scattering

Herrmann, M.FZJ* ; Stoffel, R. P. ; Sergueev, I. ; Wille, H.-C. ; Leupold, O. ; Ait Haddouch, M.FZJ* ; Sala, G. ; Abernathy, D. L. ; Voigt, J.FZJ* ; Hermann, R. P. ; Dronskowski, R. ; Friese, K. (Corresponding author)FZJ*

2020
Wiley-VCH Weinheim

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Please use a persistent id in citations: http://hdl.handle.net/2128/25112  doi:10.1002/pssb.202000063

Abstract: 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.

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Contributing Institute(s):

1. Streumethoden (JCNS-2)
2. Streumethoden (PGI-4)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 144 - Controlling Collective States (POF3-144) (POF3-144)
2. 524 - Controlling Collective States (POF3-524) (POF3-524)
3. 6212 - Quantum Condensed Matter: Magnetism, Superconductivity (POF3-621) (POF3-621)
4. 6213 - Materials and Processes for Energy and Transport Technologies (POF3-621) (POF3-621)
5. 6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623) (POF3-623)
6. Quantum chemistry of functional chalcogenide for phase-change memories and other applications (jara0033_20171101) (jara0033_20171101)

Appears in the scientific report 2020

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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