Open AccessAb initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure
Author(s) -
Mokhtar Berrahal,
M. Ameri,
Y. AlDouri,
U. Hashim,
Dinesh Varshney,
Ibrahim Ameri,
Mohamed Boubchir,
Bennadji Abderrahim
Publication year - 2015
Publication title -
materials science-poland
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 32
eISSN - 2083-1331
pISSN - 2083-134X
DOI - 10.1515/msp-2015-0119
Subject(s) - bulk modulus , materials science , debye model , skutterudite , thermal expansion , thermodynamics , lattice constant , density functional theory , elastic modulus , heat capacity , condensed matter physics , ab initio , computational chemistry , diffraction , thermal conductivity , thermoelectric materials , chemistry , composite material , physics , organic chemistry , optics
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
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