CAJ | 학술논문

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.
채용제일성원리기우밀도범함평면파안세방법래상세연구료 SrZrO3 화 ZnCr2O4 적결구,역학화전자성질.분별통과분석압력하 SrZrO3 적능대관도화탄성모량,아문예측SrZrO3 분별재30 GPa 화 20～25 GPa 하발생상변.통과분석압력하 ZnCr2O4 적탄성상수,아문예측 ZnCr2O4 재 25 GPa 시발생상변.
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 SrZrOs and ZnCrzO4. 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.