<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

Published Online: Jan 06, 2016

Page range: 867 - 878

Received: Mar 15, 2015

Accepted: Sep 04, 2015

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

Keywords
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

Published Online: Jan 06, 2016

Page range: 867 - 878

Received: Mar 15, 2015

Accepted: Sep 04, 2015

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

KeywordsFP-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

Keywords
FP-LMTO, structural properties, elastic properties, electronic properties, thermodynamic properties