Structural optimization and band structure of HgTe using first principle approximation

In the present work, using density functional theory within local density approximation, the structural optimization and electronic band structure of HgTe were investigated. It was found that HgTe with their distorted zinc-blend (orthorhombic) phase shows more structural stability compare to other phases, the calculated equilibrium volume, lattice constant and bulk modulus show good agreement with available experimental data. In the evaluated band structure and DOS, there is forbidden gap observed between-10.2ev to-8.62ev and-5.92ev to 4.0ev. The Electronic properties revels that 3d electrons of Hg play very important role to decide the behaviour of HgTe at ambient pressure and temperature.