Pressure-induced structural phase transition and electronic structure of $In_{1-x}Ga_xP$ alloys: a DFT study

Özet

We present the density functional calculation to study the pressure-induced structural phase transition andelectronic structure of In1􀀀x Gax P (x = 0.0, 0.25, 0.5, 0.75, 1) alloys. We report the optimized structural parameterssuch as lattice constant, bulk modulus, and derivative of the bulk modulus of the alloys. Our calculation confirmsthat the alloys in the zinc-blende structure are more stable than in the rock-salt structure. The phase transition studyfrom zinc-blende to rock-salt under pressure shows that the transition pressure increases with an increase in dopingconcentration. The energy band diagram of the alloys in the zinc-blende phase reveals a direct band gap. However, thealloy at x = 1 (GaP) is an indirect band gap compound in agreement with the reported experimental and theoreticalresults. The alloys that are in the rock-salt structure exhibit a metallic nature.