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Title: Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering

Journal Article · · Physica Status Solidi B. Basic Solid State Physics
ORCiD logo [1];  [2];  [3];  [3];  [3];  [1];  [4];  [4];  [1];  [4];  [2];  [1]
  1. Peter Grünberg Inst. (Germany)
  2. Hoffmann Inst. of Advanced Materials (China); RWTH Aachen Univ. (Germany)
  3. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1633154
Journal Information:
Physica Status Solidi B. Basic Solid State Physics, Vol. 257, Issue 6; ISSN 0370-1972
Publisher:
Wiley-BlackwellCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

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Figures / Tables (8)

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Table 1(p. 4)table Table 1
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Table 3(p. 5)table Table 3

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Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
antimony selenide (Sb2Se3)
density of phonon states
inelastic neutron scattering
lattice dynamics
nuclear inelastic scattering