Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X‐Ray Scattering. Issue 6 (20th April 2020)

• Record Type: Journal Article
• Authors: 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
• Is Part Of: Physica status solidi. Volume 257:Issue 6(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-04-20
• Subjects: antimony selenide (Sb2Se3) -- density of phonon states -- inelastic neutron scattering -- lattice dynamics -- nuclear inelastic scattering; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.202000063
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : The lattice dynamics of orthorhombic Sb2 Se3 is studied by a combination of inelastic neutron and 121 Sb 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 Sb2 Se3 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. Abstract : The lattice dynamics of Sb2 Se3 is studied by temperature‐dependent X‐ray powder diffraction experiments, inelastic neutron and 121 Sb nuclear inelastic scattering measurements, and first‐principles calculations. Based on the lattice dynamics parameters derived from experiment and theory, the vibrational and bonding properties are discussed. In general, the discrete Fourier transform calculations underestimate the strength of some covalent Sb  Se bonds.