STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION.

We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). W...

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Bibliographic Details
Main Authors: A. Sekkal, A. Benzair
Format: Article
Language:English
Published: El Oued University 2012-12-01
Series:Journal of Fundamental and Applied Sciences
Subjects:
Online Access:http://jfas.info/index.php/JFAS/article/view/45/pdf
Description
Summary:We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized gradient approximation (GGA) and local density theory (LDA), which is based on exchange correlation energy optimization, are used to determinate the total energies and the electronic band structures. The latter provide us with the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability with respect to the B1, B3, and L10structures of this compound. Our results are in good agreement with numerous experimental and theoretical data where available.
ISSN:1112-9867