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

• Published in: Computational materials science Vol. 50; no. 7; pp. 1965 - 1972
• Main Authors: Boukhari, N., Abidri, B., Hiadsi, S., Rached, D., Rabah, M., Rached, H., Abdellaoui, A.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.05.2011; Elsevier
• 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; Ground state; Elastic constants; Electronic properties; FP-LMTO; LSDA + U; Band structure; Gadolinium Bismuthides; Electronic density of states; Lattice parameters; Charge density; Density functional method; Gadolinium Antimonides; Semimetals; Local spin density approximation; Exchange interactions; LMTO method
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2011.01.041

► 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.