Phase transitions and elastic properties of InN1–xBix under high pressure

Pressure-induced structural phase transition and elastic property of InN1-xBix were investigated by using first-principles calculations. All the structural parameters of InN1-xBix almost exhibit a monotonic decrease with an increasing pressure, except for InN0.9062Bi0.0938. Phase transition pressures from wurtzite (WZ) to rock-salt (RS) are about 11.9, 10.9 and 11.7 GPa for InN, InN0.9687Bi0.0313, and InN0.9062Bi0.0938, respectively. Zinc-blende (ZB) structure is a more stable phase for InN0.9375Bi0.0625 alloy under the general environment and transforms to RS structure when pressure is at 14.7 GPa. Elastic constants C-11 and C-33 increase with the increase of pressure for three different phases. C-12 and C-13 also change in WZ and ZB phases while keeping unchanged in RS phase with the increase of pressure, and C-44 also has the same trend as C-12 and C-13 have in RS structures. Our calculations present an investigation of the overall elastic properties of pressure-induced InN1-xBix alloy.