<abstract xmlns="http://www.w3.org/1999/xhtml">The paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu4P12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu4P12 compound were investigated taking into consideration the quasi-harmonic Debye model.</abstract>

The paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu4P12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu4P12 compound were investigated taking into consideration the quasi-harmonic Debye model.

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

Laboratory Physico-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.

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRuP under the effect of pressure

The paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu4P12 filled...

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu₄P₁₂ under the effect of pressure

Publicado en línea: 06 ene 2016

Páginas: 699 - 708

Recibido: 04 oct 2014

Aceptado: 09 oct 2015

DOI: https://doi.org/10.1515/msp-2015-0119

Palabras clave
ab-initio calculations, GGA, density functional theory, CeRuP, elastic properties, thermal properties

© 2015 Mokhtar Berrahal et al., published by De Gruyter Open

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

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

Publicado en línea: 06 ene 2016

Páginas: 699 - 708

Recibido: 04 oct 2014

Aceptado: 09 oct 2015

DOI: https://doi.org/10.1515/msp-2015-0119

Palabras claveab-initio calculations, GGA, density functional theory, CeRuP, elastic properties, thermal properties

© 2015 Mokhtar Berrahal et al., published by De Gruyter Open

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

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu₄P₁₂ under the effect of pressure

Palabras clave
ab-initio calculations, GGA, density functional theory, CeRuP, elastic properties, thermal properties