Investigations of structural, elastic, electronic and thermodynamic properties of lutetium filled skutterudite LuFe4P12 under pressure effect: FP-LMTO method

Boudia, Keltouma; Ameri, Mohammed; Al-Douri, Y.; Ameri, Ibrahim; Bouafia, H.

doi:10.1515/msp-2015-0106

Abstract

Structural, elastic, electronic and thermodynamic properties of ternary cubic filled skutterudite compound were calculated. We have computed the elastic modulus and its pressure dependence. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which phononic effects are considered, the effect of pressure P (0 to 50 GPa) and temperature T (0 to 3000 °C) on the lattice constant, elastic parameters, bulk modulus B, heat capacity, thermal expansion coefficient α, internal energy U, entropy S, Debye temperature θ_D, Helmholtz free energy A, and Gibbs free energy G are investigated.

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Investigations of structural, elastic, electronic and thermodynamic properties of lutetium filled skutterudite LuFe4P12 under pressure effect: FP-LMTO method

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