Pressure-induced structural phase transition and electronic structure of In1−xGaxP alloys: a DFT study

Kabita KHOIROM1 , Indrajit SHARMA2,∗ , Brojen SINGH3 , Ramkumar THAPA4 

1Department of Physics, Jiri College, Imphal East, Manipur, India

2Department of Physics, Assam University Silchar, Silchar, India

3School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India

4Department of Physics, Mizoram University, Tanhril, Aizawl, India


Received: 15.06.2018 • Accepted/Published Online: 11.03.2019 • Final Version: 08.04.2019

Abstract: 

We present the density functional calculation to study the pressure-induced structural phase transition and electronic structure of In 1−x GaxP (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.

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