First principle study of Na₃SbS₄ superionic conductor under pressures

Pressure induced structure changes and even phase transitions will significantly affect the conductive and mechanical properties of Na3SbS4 superionic conductor. We performed a systematic study on this issue employing density functional method. Our preliminary results revealed that the tetragonal crystalline structure could transform to the cubic phase along some pathways even under low pressures. The energy barrier of Na atoms diffusing in the cubic structure, on the other hand, will be lowered by decreasing pressure, and the halide anion doping will affect the diffusion of Na atoms in Na3SbS4 superionic conductor.