Structural and electronic properties of boron- bismuth compound under pressure

摘要

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.