| LaMnO_3的电子结构研究 |
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| 引用本文： | 耿滔,庄松林.LaMnO_3的电子结构研究[J].上海理工大学学报(社会科学版),2009,31(1). |
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| 作者姓名： | 耿滔 庄松林 |
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| 作者单位： | 耿滔,GENG Tao(上海理工大学理学院,上海,200093);庄松林,ZHUNAG Song-lin(上海市现代光学系统重点实验室,上海,200093)
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| 基金项目： | 国家重点基础研究发展规划(973计划)，国家自然科学基金，上海市科学技术委员会重点基础研究项目，上海市教委发展基金? |
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| 摘 要： | 采用密度泛函对LaMnO3超晶格的电子结构进行了计算.计算结果表明Jahn-Teller畸变对LaMnO3反铁磁基态的获得至关重要,这与理论预期相一致.然而,eg轨道和t2g轨道能级的分离则主要取决于锰氧八面体的倾斜,而不依赖于材料中是否存在Jahn-Teller畸变.
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| 关 键 词： | 密度泛函 电子结构 Jahn-Teller畸变 |
Electronic structure of LaMnO_3 |
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| GENG Tao,ZHUNAG Song-lin.Electronic structure of LaMnO_3[J].Journal of University of Shanghai For Science and Technilogy(Social Science),2009,31(1). |
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| Authors: | GENG Tao ZHUNAG Song-lin |
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| Institution: | 1.College of Science;University of Shanghai for Science and Technology;Shanghai 200093;China;2.Shanghai Key Laboratory of Contemporary Optics System;China |
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| Abstract: | The electronic structures of perovskite oxide LaMnO3 were studied with density functional method.The calculations indicate that the Jahn-Teller distortion,which has evident influence on the split of Mn eg orbitals and the forming of antiferromagnetic ground state,is very important to get the correct densities of states(DOS) of LaMnO3.In addition,the titling of MnO6 octahedron would affect the splitting of Mn 3d orbitals. |
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| Keywords: | LaMnO3 |
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