First-principles study of electronic and elastic properties of LuAl3

A systematic theoretical study of electronic structure of rare earth intermetallic LuAl3 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...

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Bibliographic Details
Main Authors: Shukla, Pushplata, Shrivastava, Deepika, Sanyal, Sankar P.
Format: Conference Proceeding
Language:English
Subjects:
Band structure
Band structure of solids
Bulk modulus
Crystal structure
Density functional theory
Density of states
Elastic properties
Electronic properties
Electronic structure
First principles
Lattice parameters
Plane waves
Rare earth elements
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Summary:A systematic theoretical study of electronic structure of rare earth intermetallic LuAl3 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 (ao), bulk modulus (B) and pressure derivative of bulk modulus (Bˈ) were evaluated. LuAl3 has the cubic AuCu3 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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4946112