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

Markus G. Herrmann; Ralf P. Stoffel; Ilya Sergueev; Hans Christian Wille; Olaf Leupold; Mohammed Ait Haddouch; Gabriele Sala; Doug L. Abernathy; Jörg Voigt; Raphaël P. Hermann; Richard Dronskowski; Karen Friese

doi:10.1002/pssb.202000063

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

Markus G. Herrmann, Ralf P. Stoffel, Ilya Sergueev, Hans Christian Wille, Olaf Leupold, Mohammed Ait Haddouch, Gabriele Sala, Doug L. Abernathy, Jörg Voigt, Raphaël P. Hermann, Richard Dronskowski, Karen Friese

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9 Scopus citations

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.

Original language	English
Article number	2000063
Journal	Physica Status Solidi (B) Basic Research
Volume	257
Issue number	6
DOIs	https://doi.org/10.1002/pssb.202000063
State	Published - Jun 1 2020

Funding

M.G.H., R.P.S., R.D., and K.F. acknowledge financial support obtained from the Deutsche Forschungsgemeinschaft (within the SFB 917 “Nanoswitches”). All NIS measurements were performed in the framework of long-term proposal II-20140410 at the beamlines P01 (PETRA-III, DESY), and we thank PETRA-III, DESY, for the provision of beamtime and the support. This study used in parts resources at the SNS, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory (INS measurements performed at the beamline ARCS). Work by RPH (INS) was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under contract number DE-AC05-00OR22725. We thank the Jülich-Aachen Research Alliance (JARA) and the RWTH Aachen University IT Center for providing CPU time (JARA-HPC project “jara0033”). M.G.H., R.P.S., R.D., and K.F. acknowledge financial support obtained from the Deutsche Forschungsgemeinschaft (within the SFB 917 “Nanoswitches”). All NIS measurements were performed in the framework of long‐term proposal II‐20140410 at the beamlines P01 (PETRA‐III, DESY), and we thank PETRA‐III, DESY, for the provision of beamtime and the support. This study used in parts resources at the SNS, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory (INS measurements performed at the beamline ARCS). Work by RPH (INS) was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under contract number DE‐AC05‐00OR22725. We thank the Jülich‐Aachen Research Alliance (JARA) and the RWTH Aachen University IT Center for providing CPU time (JARA‐HPC project “jara0033”).

Funders	Funder number
Jülich-Aachen Research Alliance
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Division of Materials Sciences and Engineering	DE‐AC05‐00OR22725
Deutsche Forschungsgemeinschaft	SFB 917
RWTH Aachen University

Keywords

antimony selenide (SbSe)
density of phonon states
inelastic neutron scattering
lattice dynamics
nuclear inelastic scattering

Access to Document

10.1002/pssb.202000063

Cite this

@article{9e8b096f203447c28abf8188e43f4d5f,

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 Gr{\"u}neisen 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.",

keywords = "antimony selenide (SbSe), density of phonon states, inelastic neutron scattering, lattice dynamics, nuclear inelastic scattering",

author = "Herrmann, {Markus G.} and Stoffel, {Ralf P.} and Ilya Sergueev and Wille, {Hans Christian} and Olaf Leupold and {Ait Haddouch}, Mohammed and Gabriele Sala and Abernathy, {Doug L.} and J{\"o}rg Voigt and Hermann, {Rapha{\"e}l P.} and Richard Dronskowski and Karen Friese",

note = "Publisher Copyright: {\textcopyright} 2020 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim",

year = "2020",

month = jun,

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doi = "10.1002/pssb.202000063",

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AU - Herrmann, Markus G.

AU - Stoffel, Ralf P.

AU - Sergueev, Ilya

AU - Wille, Hans Christian

AU - Leupold, Olaf

AU - Ait Haddouch, Mohammed

AU - Sala, Gabriele

AU - Abernathy, Doug L.

AU - Voigt, Jörg

AU - Hermann, Raphaël P.

AU - Dronskowski, Richard

AU - Friese, Karen

PY - 2020/6/1

Y1 - 2020/6/1

N2 - 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.

AB - 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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KW - density of phonon states

KW - inelastic neutron scattering

KW - lattice dynamics

KW - nuclear inelastic scattering

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