Structural, electronic and optical properties of InP under pressure: An ab-initio study

In this paper, we presented an ab-initio study of the structural, electronic and optical properties of the binary compound of indium phosphide (InP). This material is widely used in the field of optoelectronics and microelectronics fast. Our calculations were made by the method of augmented plane wave (FP-LAPW), based on the density functional theory (DFT) and implemented in the calculation code Wien2k. This calculus of the electronic band, structure and optical properties were performed using local-density approximation (LDA), generalized gradient approximation (GGA), and a combination of modified Becke—Johnson exchange potential plus LDA and GGA (mBJ + LDA/GGA) for exchange–correlation potential. We find in our calculations, the usual trends, that the (GGA) unlike LDA overestimates the lattice parameter and underestimates the bulk modulus. The phase transitions for this material from structure B3 to structures Imm2, B8-1, B10 and B2 are possible under low pressures and The calculation of the density of state gives a detailed explanation of the contribution of the different orbitals.