Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering
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.
- Authors:
-
- Peter Grünberg Inst. (Germany)
- Hoffmann Inst. of Advanced Materials (China); RWTH Aachen Univ. (Germany)
- Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1633154
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physica Status Solidi B. Basic Solid State Physics
- Additional Journal Information:
- Journal Volume: 257; Journal Issue: 6; Journal ID: ISSN 0370-1972
- Publisher:
- Wiley-Blackwell
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; antimony selenide (Sb2Se3); density of phonon states; inelastic neutron scattering; lattice dynamics; nuclear inelastic scattering
Citation Formats
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, and Friese, Karen. Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering. United States: N. p., 2020.
Web. doi:10.1002/pssb.202000063.
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. Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering. United States. https://doi.org/10.1002/pssb.202000063
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, and Friese, Karen. Mon .
"Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering". United States. https://doi.org/10.1002/pssb.202000063. https://www.osti.gov/servlets/purl/1633154.
@article{osti_1633154,
title = {Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering},
author = {Herrmann, Markus G. and Stoffel, Ralf P. and Sergueev, Ilya and Wille, Hans-Christian and Leupold, Olaf and Ait Haddouch, Mohammed and Sala, Gabriele and Abernathy, Doug L. and Voigt, Jörg and Hermann, Raphaël P. and Dronskowski, Richard and Friese, Karen},
abstractNote = {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.},
doi = {10.1002/pssb.202000063},
journal = {Physica Status Solidi B. Basic Solid State Physics},
number = 6,
volume = 257,
place = {United States},
year = {2020},
month = {4}
}
Figures / Tables:

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Figures / Tables found in this record: