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Title: 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:
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)
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. 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, & 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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Figure 1 Figure 1: Projection of the Sb2Se3 structure on the ac plane. The different Wyckoff positions are labeled.

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    Works referencing / citing this record:

    Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering
    text, January 2020


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.