物理学报2011，Vol.60Issue(4)：580-586,7.
后钙钛矿CaRhO3的电子结构和磁学性质的第一性原理研究
Electronic structure and magnetic properties of post-perovskite CaRhO3
摘要
Abstract
Electronic structure and magnetic properties of Post-perovskite CaRhO3 have been studied by density functional theory calculations through using the projected augmented wave method. The Generalized-gradient approximation (GGA) calculations indicate a half-metallic ferromagnetic ground state and a low-spin configuration of Rh4+ ion with a magnetic moment of 0. 57μB. While the experimental insulating antiferromagnetic ground state can be obtained only by GGA plus on-site Coulomb interaction U( GGA + U) calculations, which indicates the crucial role of corelation effect of 4d electron for the Post-perovskite CaRhOp.关键词
电子结构/磁学性质/金属绝缘体转变Key words
electronic structure/ magnetic properties/ metal-insulator transition引用本文复制引用
王江龙,葛志启,李慧玲,刘洪飞,于威..后钙钛矿CaRhO3的电子结构和磁学性质的第一性原理研究[J].物理学报,2011,60(4):580-586,7.基金项目
国家自然科学基金青年科学基金(批准号:10904030)和河北大学人才引进基金资助的课题. （批准号:10904030）
