Pressure-induced structural phase transition and electronic structure of In$_{1-x}$Ga$_{x}$P alloys: a DFT study

Authors: KABITA KHOIROM, INDRAJIT SHARMA, BROJEN SINGH, RAMKUMAR THAPA

Abstract: We present the density functional calculation to study the pressure-induced structural phase transition and electronic structure of In$_{1-x}$Ga$_{x}$P ($x =$ 0.0, 0.25, 0.5, 0.75, 1) alloys. We report the optimized structural parameters such as lattice constant, bulk modulus, and derivative of the bulk modulus of the alloys. Our calculation confirms that the alloys in the zinc-blende structure are more stable than in the rock-salt structure. The phase transition study from zinc-blende to rock-salt under pressure shows that the transition pressure increases with an increase in doping concentration. The energy band diagram of the alloys in the zinc-blende phase reveals a direct band gap. However, the alloy at $x =$ 1 (GaP) is an indirect band gap compound in agreement with the reported experimental and theoretical results. The alloys that are in the rock-salt structure exhibit a metallic nature.

Keywords: Phase transition, electronic structure, density functional theory

Full Text: PDF