Phase transition and elasticity of gallium arsenide under pressure

摘要: Geometry optimization calculations were performed for some structural, elastic and mechanical properties of gallium arsenide (GaAs) under pressures up to 25 GPa. In contrast previous works, a recent Stillinger-Weber type potential was used the first time elaborate pressure dependence aspects GaAs. B3→B1 phase transition determined as 17 Pressure density, typical cubic constants, bulk, shear, Young moduli, Poisson ratio, velocities, anisotropy parameter, Kleinman degree, stability conditions GaAs also evaluated. Overall, our results are satisfactory can be helpful future investigations pressure.