Vibrational dynamics of filled skutterudites LaT4X 12(T = Fe, Ru, Os, X = As, Sb)

Michael Marek Koza; Devashibhai Adroja; Naoya Takeda; Zygmunt Henkie; Tomasz Cichorek

doi:10.7566/JPSJ.82.114607

Vibrational dynamics of filled skutterudites LaT₄X ₁₂(T = Fe, Ru, Os, X = As, Sb)

Michael Marek Koza, Devashibhai Adroja, Naoya Takeda, Zygmunt Henkie, Tomasz Cichorek

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

We report on the vibrational properties of the lanthanum filled skutterudite compounds LaRu₄Sb₁₂, LaOs₄Sb ₁₂, and LaOs₄As₁₂studied by inelastic neutron scattering. The experimental data are backed up by ab initio lattice dynamics calculations of the complete series of lanthanum filled skutterudites LaT ₄X₁₂with T = Fe, Ru, Os and X = As, Sb. We present details of their structural properties, phonon dispersion relations, vibrational densities of states Z(w) and specific heats C_V(T) calculated from Z(w) within the harmonic approximation. Powder averaged lattice dynamics (PALD) technique is applied to approximate the experimental signal presented as the generalized density of states G(w) with high accuracy. Furthermore, the PALD approach is exploited to compute average transverse _vtPALD and longitudinal _v1PALD sound velocities, elastic constants _c11^PALD, _c44^PALD, bulk moduli B ^PALD, and Debye temperatures θ_D^ALD. The PALD results are compared with data computed from ab initio lattice dynamics calculations. All calculated properties are in very good agreement with literature data.

Original language	English
Article number	114607
Journal	Journal of the Physical Society of Japan
Volume	82
Issue number	11
DOIs	https://doi.org/10.7566/JPSJ.82.114607
Publication status	Published - Nov 2013
Externally published	Yes

Keywords

Density functional theory
Inelastic neutron scattering
Lattice dynamics
Skutterudite compounds
Structural properties
Thermoelectrics

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.7566/JPSJ.82.114607

Cite this

@article{a6f92df4f80a4dc595090a4c38499a07,

title = "Vibrational dynamics of filled skutterudites LaT4X 12(T = Fe, Ru, Os, X = As, Sb)",

abstract = "We report on the vibrational properties of the lanthanum filled skutterudite compounds LaRu4Sb12, LaOs4Sb 12, and LaOs4As12studied by inelastic neutron scattering. The experimental data are backed up by ab initio lattice dynamics calculations of the complete series of lanthanum filled skutterudites LaT 4X12with T = Fe, Ru, Os and X = As, Sb. We present details of their structural properties, phonon dispersion relations, vibrational densities of states Z(w) and specific heats CV(T) calculated from Z(w) within the harmonic approximation. Powder averaged lattice dynamics (PALD) technique is applied to approximate the experimental signal presented as the generalized density of states G(w) with high accuracy. Furthermore, the PALD approach is exploited to compute average transverse vtPALD and longitudinal v1PALD sound velocities, elastic constants c11PALD, c44PALD, bulk moduli B PALD, and Debye temperatures θDALD. The PALD results are compared with data computed from ab initio lattice dynamics calculations. All calculated properties are in very good agreement with literature data.",

keywords = "Density functional theory, Inelastic neutron scattering, Lattice dynamics, Skutterudite compounds, Structural properties, Thermoelectrics",

author = "Koza, {Michael Marek} and Devashibhai Adroja and Naoya Takeda and Zygmunt Henkie and Tomasz Cichorek",

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T1 - Vibrational dynamics of filled skutterudites LaT4X 12(T = Fe, Ru, Os, X = As, Sb)

AU - Koza, Michael Marek

AU - Adroja, Devashibhai

AU - Takeda, Naoya

AU - Henkie, Zygmunt

AU - Cichorek, Tomasz

PY - 2013/11

Y1 - 2013/11

N2 - We report on the vibrational properties of the lanthanum filled skutterudite compounds LaRu4Sb12, LaOs4Sb 12, and LaOs4As12studied by inelastic neutron scattering. The experimental data are backed up by ab initio lattice dynamics calculations of the complete series of lanthanum filled skutterudites LaT 4X12with T = Fe, Ru, Os and X = As, Sb. We present details of their structural properties, phonon dispersion relations, vibrational densities of states Z(w) and specific heats CV(T) calculated from Z(w) within the harmonic approximation. Powder averaged lattice dynamics (PALD) technique is applied to approximate the experimental signal presented as the generalized density of states G(w) with high accuracy. Furthermore, the PALD approach is exploited to compute average transverse vtPALD and longitudinal v1PALD sound velocities, elastic constants c11PALD, c44PALD, bulk moduli B PALD, and Debye temperatures θDALD. The PALD results are compared with data computed from ab initio lattice dynamics calculations. All calculated properties are in very good agreement with literature data.

AB - We report on the vibrational properties of the lanthanum filled skutterudite compounds LaRu4Sb12, LaOs4Sb 12, and LaOs4As12studied by inelastic neutron scattering. The experimental data are backed up by ab initio lattice dynamics calculations of the complete series of lanthanum filled skutterudites LaT 4X12with T = Fe, Ru, Os and X = As, Sb. We present details of their structural properties, phonon dispersion relations, vibrational densities of states Z(w) and specific heats CV(T) calculated from Z(w) within the harmonic approximation. Powder averaged lattice dynamics (PALD) technique is applied to approximate the experimental signal presented as the generalized density of states G(w) with high accuracy. Furthermore, the PALD approach is exploited to compute average transverse vtPALD and longitudinal v1PALD sound velocities, elastic constants c11PALD, c44PALD, bulk moduli B PALD, and Debye temperatures θDALD. The PALD results are compared with data computed from ab initio lattice dynamics calculations. All calculated properties are in very good agreement with literature data.

KW - Density functional theory

KW - Inelastic neutron scattering

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KW - Skutterudite compounds

KW - Structural properties

KW - Thermoelectrics

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