In this paper, phase transition in SrZrO₃ under high pressure has been investigated computationally using first principles calculation with ultra-soft pseudo-potential and generalized gradient approximation suggested by Perdew, Burke, and Ernzerhof correlation functional. The point where the enthalpy vs pressure curves of cubic and orthorhombic phases coincide is observed for the evaluation of phase transition pressure. The phase transition from cubic to orthorhombic has been observed at 72.0 GPa pressure. At phase transition, the electronic band gap, total density of states, lattice parameter, volume and optical properties of SrZrO₃ are explored. The band gap as well as the lattice parameter and volume reduce during phase transformation from cubic to orthorhombic. The band gap values at 67.0 GPa for cubic and orthorhombic phases are simultaneously 3.418 eV and 4.117 eV whereas at final pressure of 74.0 GPa, these values are 3.368 eV and 4.108 eV, respectively. The calculated and reported values of refractive index, dielectric function and absorption spectra are comparable. The calculated values of static refractive index are 2.1 and 2.2 for cubic and orthorhombic SrZrO₃, respectively.

本文使用Perdew，Burke和Ernzerhof相关函数建议的超软拟电位和广义梯度近似，通过第一性原理计算，对高压下SrZrO _3的相变进行了研究。观察到立方相和正交相的焓-压力曲线重合的点，用于评估相变压力。在72.0 GPa压力下已观察到从立方相到正交晶的相变。在相变过程中，SrZrO ₃的电子带隙，状态总密度，晶格参数，体积和光学性质被探索。在从立方到正交晶体的相变过程中，带隙以及晶格参数和体积减小。立方相和正交相在67.0 GPa时的带隙值同时为3.418 eV和4.117 eV，而在74.0 GPa的最终压力下，这些值分别为3.368 eV和4.108 eV。折射率，介电函数和吸收光谱的计算值和报告值具有可比性。立方和正交SrZrO ₃的静态折射率的计算值分别为2.1和2.2 。