Open AccessStructural and electronic properties of boron- bismuth compound under pressure
Author(s) -
Salah Daoud,
Noudjoud Lebga
Publication year - 2016
Publication title -
international journal of physical research
Language(s) - English
Resource type - Journals
ISSN - 2307-9010
DOI - 10.14419/ijpr.v4i1.5753
Subject(s) - pseudopotential , bismuth , boron , density functional theory , plane wave , local density approximation , work (physics) , electronic structure , electronic band structure , phase (matter) , materials science , band gap , quadratic equation , chemistry , condensed matter physics , thermodynamics , computational chemistry , physics , quantum mechanics , mathematics , organic chemistry , geometry
In the present work, we report rst principles calculations of the pressure effect on the structural and electronic properties of Boron- Bismuth (BBi) compound in its zincblende phase. The pseudopotential plane wave (PPW) method in the framework of the density func-tional theory (DFT) within the local density approximation for the exchange-correlation functional, and the Hartwigzen-Goedecker-Hutter (HGH) scheme for the pseudopotential were used in the calculation. The unit cell volume, the molecular and crystal densities, the equation of state and also the linear and quadratic pressure coefficients of the energy band-gaps are investigated.