| 后钙钛矿CaRhO3的电子结构和磁学性质的第一性原理研究 |
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| 引用本文： | 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): 47107-047107 |
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| 作者姓名： | 王江龙 葛志启 李慧玲 刘洪飞 于威 |
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| 作者单位： | 河北大学物理科学与技术学院,保定 071002 |
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| 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. |
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| 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关键词：电子结构磁学性质金属绝缘体转变
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| 关 键 词： | 电子结构 磁学性质 金属绝缘体转变 |
| 收稿时间： | 2010-07-04 |
| 修稿时间： | 2010-08-06 |
Electronic structure and magnetic properties of post-perovskite CaRhO3 |
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| Wang Jiang-Long,Ge Zhi-Qi,Li Hui-Ling,Liu Hong-Fei,Yu Wei. Electronic structure and magnetic properties of post-perovskite CaRhO3[J]. Acta Physica Sinica, 2011, 60(4): 47107-047107 |
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| Authors: | Wang Jiang-Long Ge Zhi-Qi Li Hui-Ling Liu Hong-Fei Yu Wei |
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| Affiliation: | College of Physics Science & Technology, Hebei University, Baoding 071002, China;College of Physics Science & Technology, Hebei University, Baoding 071002, China;College of Physics Science & Technology, Hebei University, Baoding 071002, China;College of Physics Science & Technology, Hebei University, Baoding 071002, China;College of Physics Science & Technology, Hebei University, Baoding 071002, China |
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| 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 CaRhO3. |
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| Keywords: | electronic structure magnetic properties metal-insulator transition |
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