中文摘要：

采用基于密度泛函理论的投影平面波方法,对后钙钛矿结构（Ppv）的CaRhO3的电子结构和磁学性质进行了研究.广义梯度（GGA）近似下的计算表明,Ppv-CaRhO3的基态为铁磁性半金属,Rh4＋离子的磁矩大小为0.57μB,具有低自旋态构型;而考虑在位库仑作用修正的GGA＋U计算,得到了与实验结果相符的反铁磁绝缘体基态,表明后钙钛矿结构中4d电子之间的关联效应对体系性质有着重要影响.

英文摘要：

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 CaRhO3.