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 | |
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