物理学报2012，Vol.61Issue(4)：374-379,6.
三方和四方相PbZr_（0.5）Ti_（0.5）O_3的结构稳定性和电子结构的第一性原理研究
First-principles study of structural stability and electronic properties of rhombohedral and tetragonal PbZr_（0.5）Ti_（0.5）O_3
摘要
Abstract
The energetic stability,the structural and the electronic properties of rhombohedral and tetragonal PbZr_（0.5）Ti_（0.5）O_2 are systematically investigated by the first-principles plane-wave pseudopotential and the virtual crystal approximation（VCA） based on the density functional theory,within the frameworks of local density approximation（LDA） and generalized gradient approximation（GGA）.Our calculation results show that the total energy of the rhombohedral phase is lower than that of the tetragonal phase,which suggests that the rhombohedral structure is more energetically stable than the tetragonal one.Furthermore,the structural parameters calculated in the GGA are well consistent with experimental values.From the analysis of electronic structure,we can find the strong hybridization between Ti/Zr d and O 2p both in two phases.Furthermore the hybridization between Ti-0 is stronger than that between Zr-O;there also exists the hybridization between Pb s,d and O 2s,2p.Moreover,the hybridization between Pb 5d and O 2s in the rhombohedral phase is stronger than that in the tetragonal phase,which indicates that the rhombohedral phase is more stable than the tetragonal phase.关键词
锆钛酸铅/三方相/四方相/密度泛函理论Key words
PZT/rhombohedral phase/tetragonal phase/density functional theory分类
化学化工引用本文复制引用
邵庆生,刘士射,赵辉,余大书,曹茂盛..三方和四方相PbZr_（0.5）Ti_（0.5）O_3的结构稳定性和电子结构的第一性原理研究[J].物理学报,2012,61(4):374-379,6.基金项目
国家自然科学基金 （）
辽宁省自然科学基金 （）
天津师范大学引进人才基金（批准号：5RL100）资助的课题 （）
