压力导致SrZrO3和ZnCr2O4结构相变第一性原理模拟研究

摘要

The first-principle density functional theory (DFT) with the plane wave along with pseudopotential is employed to investigate the structural, mechanical and electronic properties of SrZrO3 and ZnCr204. Our calculated results are in good agreement with the experimental data and other theoretical studies. We predict that there is a phase transition in SrZrO3 at 30 GPa from the analysis of the bandgap versus pressure, whereas the phase transition occurs between 20 and 25 GPa from the discussion of the bulk modulus dependence on pressure. From the analysis of elastic constants under high pressure, we infer that there is a phase transition in ZnCr2O4 at 25 GPa.%采用第一性原理基于密度泛函平面波赝势方法来详细研究了 SrZrO3 和 ZnCr2O4 的结构,力学和电子性质.分别通过分析压力下 SrZrO3 的能带宽度和弹性模量,我们预测SrZrO3 分别在30 GPa 和 20～25 GPa 下发生相变.通过分析压力下 ZnCr2O4 的弹性常数,我们预测 ZnCr2O4 在 25 GPa 时发生相变.