STRUCTURAL PHASE TRANSITION OF INDIUM ARSENIDE UNDER INDUCED PRESSURE: A DENSITY FUNCTIONAL THEORY STUDY
We have carried out the first-principles calculations to show phase transition of binary compound semiconductor Indium Arsenide under induced pressure in the light of density functional theory with the generalised gradient approximation of Perdew-Burke-Ernzerhof as exchange correlation potential. The calculated lattice parameters are found to be in good agreement with other theoretical and experimental data. The pressure induced phase transition from zinc-blende to rock salt structure is found to occur at 4.7 GPa pressure with a 17.27% of volume collapse.
Density Functional Theory (DFT); energy band diagram; elastic properties; phase transition
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