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中国物理学会期刊

后钙钛矿CaRhO3的电子结构和磁学性质的第一性原理研究

CSTR: 32037.14.aps.60.047107

Electronic structure and magnetic propertiesof post-perovskite CaRhO3

CSTR: 32037.14.aps.60.047107
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  • 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

     

    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.

     

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