四川大学学报（自然科学版）2011，Vol.48Issue(1)：142-146,5.DOI:10.3969/j.issn.0490-6756.2011.01.025
压力导致SrZrO3和ZnCr2O4结构相变第一性原理模拟研究
First-principle calculation predicting pressure-induced phase transitions in SrZrO3 and ZnCr2O4
摘要
Abstract
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.关键词
SrZrO3/ZnCr2O4/高压/第一性原理Key words
SrZrO3/ ZnCr2O4/ high pressure/ first-principles分类
数理科学引用本文复制引用
张良,姬广富,赵峰,魏东青..压力导致SrZrO3和ZnCr2O4结构相变第一性原理模拟研究[J].四川大学学报（自然科学版）,2011,48(1):142-146,5.基金项目
绿色化学合成技术国家重点实验室培育基地开放研究基金(GCTKF201017) （GCTKF201017）
