<abstract xmlns="http://www.w3.org/1999/xhtml">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 θD, Helmholtz free energy A, and Gibbs free energy G are investigated.</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 θD, Helmholtz free energy A, and Gibbs free energy G are investigated.

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

Laboratory of Physical Chemistry of Advanced Materials

Faculty of Exact Sciences, Department of Physics

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Structural, elastic, electronic and thermodynamic properties of ternary cubic filled skutterudite compound were calculated. We have computed the elastic...

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

Data publikacji: 06 sty 2016

Zakres stron: 867 - 878

Otrzymano: 15 mar 2015

Przyjęty: 04 wrz 2015

DOI: https://doi.org/10.1515/msp-2015-0106

Słowa kluczowe
FP-LMTO, structural properties, elastic properties, electronic properties, thermodynamic properties

© 2015 Keltouma Boudia et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Data publikacji: 06 sty 2016

Zakres stron: 867 - 878

Otrzymano: 15 mar 2015

Przyjęty: 04 wrz 2015

DOI: https://doi.org/10.1515/msp-2015-0106

Słowa kluczoweFP-LMTO, structural properties, elastic properties, electronic properties, thermodynamic properties

© 2015 Keltouma Boudia et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Słowa kluczowe
FP-LMTO, structural properties, elastic properties, electronic properties, thermodynamic properties