Full Potential Linearized Augmented Plane Wave (FP-LAPW) Study of Intermetallic Compound: BeCu
Volume: 3 - Issue: 03 - Date: 01-03-2014
Approved ISSN: 2278-1412
Published Id: IJAECESTU357 | Page No.: 306-309
Author: Ekta Jain
Co- Author: Gitanjali Pagare , Sunil Singh Chouhan
Abstract:-– Electronic structure and elastic properties of berelium based copper intermetallic
compound have been investigated in their B2-type structure (CsCl), Pm3m, space group, 221. The
calculations were performed using full potential linearized augmented plane wave (FP-LAPW)
method on the basis of density functional theory (DFT). The generalized gradient approximation
(GGA) in the scheme of Perdew, Burke and Ernzrhof (PBE) and Perdew et.al. (PBEsol) has been
used for the exchange correlation potential. The elastic constants were reported for the first time.
From electronic energy band structure (BS) and DOS, the metallic nature of the compound is
predicted. The equilibrium properties such as lattice constant (a0), bulk modulus (B) and its first
derivative (B') have also been evaluated. The obtained values of lattice parameter are found to be
2.6941Å and 2.6634Å by PBE-GGA and PBEsol-GGA respectively which are in excellent
agreement with experimental data and other theoretical calculations. Similarly the values of
reported bulk modulus are 143.29 GPa 157.27 GPa. By the values of calculated elastic constants
the mechanical and thermal properties are also predicted.
Key Words:-FP-LAPW method, intermetallic compounds, band structure, equation of states.
Area:-Engineering
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