First-principles calculations for transition phase and thermodynamic properties of GaAs

Quantum Monte Carlo study of pressure-inducedB3−B1phase transition in GaAs

“…These are compared with previous ab initio studies [10][11][12] as well as the experimental ones. Note that there are no experimental values for B1-GaAs.…”

“…Comparing with the experimental bulk modulus for ZB, Tables I and II 12 . It has also been reported that the equilibrium lattice constant is affected by the configuration chosen during the pseudo potential generation.…”

“…However, a significant test of these methods is the prediction of transition pressures 1,[6][7][8][9][10][11][12][13][14][15] . Density functional theory (DFT) is the standard technique that has been used to probe the properties of materials at an ab initio level .…”

“…Earlier Ab initio studies based on GGA and LDA functionals 1,11,12,14,15 , predicted the B3-B1 pressure induced phase transition in GaAs to occur at about 10. Table III, all the DFT predictions so far can be sorted into two; the values around 11 GPa and those around 16 GPa.…”

“…These studies have clearly shown that materials will exhibit new and interesting phase transitions and novel elastic behavior when subjected to pressure 1 . There has been an enormous amount of theoretical and experimental work on high pressure phases and phase transitions done so far [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] , especially on GaAs, a binary group III-V semiconductor. This is mainly attributed both to its applications in micro-electronic device fabrications and also its superior operational qualities to Si 11 .…”