Study of structural, elastic and electronic properties of GdX (X = Bi, Sb) compounds using LSDA and LSDA + U approach

► In this study we calculated the ground state properties of GdX (X = Bi, Sb) compounds, the total energies are calculated in both phases for different volumes around the equilibrium cell V 0. ► The electronic properties are treated with LSDA + U approach. ► We calculated cubic elastic constants of...

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Bibliographic Details
Published in:Computational materials science 2011-05, Vol.50 (7), p.1965-1972
Main Authors: Boukhari, N., Abidri, B., Hiadsi, S., Rached, D., Rabah, M., Rached, H., Abdellaoui, A.
Format: Article
Language:English
Subjects:
Antimony
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Density
Elastic constants
Elasticity, elastic constants
Electron density of states and band structure of crystalline solids
Electron states
Electronic properties
Exact sciences and technology
FP-LMTO
Ground state
LSDA + U
Mathematical analysis
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Parametrization
Phases
Physics
Semiconductor compounds
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Summary:► In this study we calculated the ground state properties of GdX (X = Bi, Sb) compounds, the total energies are calculated in both phases for different volumes around the equilibrium cell V 0. ► The electronic properties are treated with LSDA + U approach. ► We calculated cubic elastic constants of these compounds for both phases ferromagnetic and antiferromagnetic. In order to study the structural, and elastic properties of GdX (X = Bi, Sb), we employ all-electron full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT). The exchange correlation energy is described in the local spin density approximation LSDA using the Perdew–Wang parameterization. The equilibrium lattice parameters, bulk modulus, transition pressure, elastic constants and their related parameters such as Poisson’s ratio, Young modulus, shear modulus and Debye temperature were calculated.We compared our obtained results with available experimental and theoretical data. They are in reasonable agreement. In this paper the electronic properties are treated with LSDA + U approach. Our results show that both compounds exhibit a semi metallic behavior.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2011.01.041