First-principles study of electronic and elastic properties of LuAl{sub 3}

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946112· OSTI ID:22591255

Shukla, Pushplata; Shrivastava, Deepika; Sanyal, Sankar P. ^[1]

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1. Department of Physics, Barkatullah university, Bhopal 462026 (India)

A systematic theoretical study of electronic structure of rare earth intermetallic LuAl{sub 3} has been carried out using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation(GGA) for exchange and correlation potential. The ground state properties such as lattice constant (a{sub o}), bulk modulus (B) and pressure derivative of bulk modulus (B′) were evaluated. LuAl{sub 3} has the cubic AuCu{sub 3} type crystal structure. The electronic properties of this compound have been analyzed quantatively from band structure and DOS. It is clear from band structure that this compound is metallic in nature. The calculated elastic constants infer that this compound is mechanically stable.

• OSTI ID: 22591255
• Journal Information: AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALUMINIUM BASE ALLOYS
APPROXIMATIONS
CORRELATIONS
CRYSTAL STRUCTURE
CRYSTALS
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
ELASTICITY
ELECTRONIC STRUCTURE
GROUND STATES
HOOKE LAW
INTERMETALLIC COMPOUNDS
LATTICE PARAMETERS
LUTETIUM ALLOYS
POTENTIALS
WAVE PROPAGATION