| CaMnO_3和LaMnO_3的电子结构研究 |
| |
| 引用本文： | 朱林,李林,李忠虎,魏国柱.CaMnO_3和LaMnO_3的电子结构研究[J].东北大学学报(自然科学版),2011,32(12):1795-1798. |
| |
| 作者姓名： | 朱林 李林 李忠虎 魏国柱 |
| |
| 作者单位： | 东北大学理学院;朝鲜理科大学物理系; |
| |
| 基金项目： | 国家重点基础研究发展计划项目(2011CB606404) |
| |
| 摘 要： | 密度泛函理论(DFT)方法通常难以处理强关联体系,而DFT+U方法的计算结果强烈地依赖于U的取值.利用一种混合了部分DFT交换关联势和非局域Hartree-Fock精确交换势的杂化泛函HSE方法,研究了钙钛矿锰氧化物的两个典型反铁磁绝缘体CaMnO3和LaMnO3的电子结构,分析了二者的能隙特征与Mn离子价态和磁有序态的关联.根据ZSA方案CaMnO3可划分为电荷转移型绝缘体.LaMnO3的能隙表现出各向异性特征,其中沿c轴方向及ab面内的自旋多数通道中能隙的Mott-Hubbard特征更为显著,而自旋少数通道显示出完全的电荷转移型特征.
|
| 关 键 词： | 强关联 钙钛矿锰氧化物 第一性原理 杂化泛函 能隙特征 |
Study on Electronic Structures of CaMnO_3 and LaMnO_3 |
| |
| ZHU Lin,LI Lin,RI Chung-ho,WEI Guo-zhu.Study on Electronic Structures of CaMnO_3 and LaMnO_3[J].Journal of Northeastern University(Natural Science),2011,32(12):1795-1798. |
| |
| Authors: | ZHU Lin LI Lin RI Chung-ho WEI Guo-zhu |
| |
| Institution: | ZHU Lin1,LI Lin1,RI Chung-ho1,2,WEI Guo-zhu1(1.School of Sciences,Northeastern University,Shenyang 110819,China,2.Department of Physics,Korea University of Science,Pyongyang,D.P.R.of Korea.) |
| |
| Abstract: | Density function theory(DFT) method is difficult to treat strongly correlated system,while DFT+U produces U-dependent results.The electronic structures of two typical antiferromagnetic insulators CaMnO3 and LaMnO3 in perovskite manganese oxides were investigated by using the hybrid functional HSE,which combined the DFT exchange-correlation potential and the nonlocal Hartree-Fock exact exchange potential.The relationship among the energy gap nature,the valence states of Mn,the magnetic structure was discusse... |
| |
| Keywords: | strong correlation perovskite manganese oxides first-principle hybrid functional energy gap nature |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《东北大学学报(自然科学版)》浏览原始摘要信息 |
| 点击此处可从《东北大学学报(自然科学版)》下载免费的PDF全文 |
|
