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

• Autorzy: Berrahal M. , Ameri M. , Al-Douri Y. , Hashim U. , Varshney D. , Ameri I. , Boubchir M. , Abderrahim B.

Identyfikatory

DOI

10.1515/msp-2015-0119

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ab initio calculations; GGA; density functional theory; CeRu4P12; elastic properties; thermal properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2015
• Tom: Vol. 33, No. 4
• Strony: 699--708
• Opis fizyczny: Bibliogr. 50 poz., rys., tab.

Twórcy

autor

Berrahal M.

• Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes, 22000, Algeria

autor

Ameri M.

• Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes, 22000, Algeria
• Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

autor

Al-Douri Y.

• Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia

autor

Hashim U.

• Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia

autor

Varshney D.

• Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, India

autor

Ameri I.

• Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

autor

Boubchir M.

• Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes, 22000, Algeria

autor

Abderrahim B.

• Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes, 22000, Algeria

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