| 六角多铁性HoMnO3的电子和能带结构 |
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| 引用本文： | 仲崇贵,方靖淮,杨建华,董正超,江学范.六角多铁性HoMnO3的电子和能带结构[J].物理化学学报,2011,27(2):388-394. |
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| 作者姓名： | 仲崇贵 方靖淮 杨建华 董正超 江学范 |
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| 作者单位： | 1. School of Sciences, Nantong University, Nantong 226007, Jiangsu Province, P. R. China;
2. Jiangsu Key Laboratory of Advanced Functional Materials, Changshu Institute of Technology, Changshu, 215500, Jiangsu Province, P. R. China;3.School of Physical Sciences and Technology, Soochow University, Suzhou 215006, Jiangsu Province,P. R. China |
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| 基金项目： | 国家自然科学基金(10974104,50832002,10874021,30970754); 江苏省自然科学基金(BK2006047,BK2008183); 江苏省教育厅青蓝工程资助项目~~ |
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| 摘 要： | 基于密度泛函理论(DFT)结合投影缀加平面波(PAW)方法, 运用广义梯度近似(GGA), 在考虑电子基态自旋阻挫非共线的磁性结构基础上, 研究了具有六角钙钛矿结构HoMnO3材料的磁性、电子和能带结构, 并解释了相关实验结果. 结果表明: 当考虑Mn3+离子的电子自旋在平面内呈阻挫的三角非共线反铁磁(NAFM)排列时, 六角HoMnO3的总能降低、能隙变大、磁矩增大、各原子的位置更接近于实验值, 电子态密度(DOS)分布具有与X光吸收谱测量更为一致的结果. 对非共线磁性结构计算得到的电子态密度和能带结构的分析发现, 实验中观察到的1.7和2.3 eV两个光学吸收峰都源于Mn3+离子3d与平面内O(3, 4) 2p形成的杂化态与Mn 3d3z2-r2]之间的电子跃迁, 而Ho 5d空轨道与平面上的O(3, 4) 2p轨道之间在z方向的强烈杂化驱动HoMnO3产生垂直于平面方向的铁电极化.
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| 关 键 词： | 反铁磁 阻挫 磁电 杂化 铁电 |
| 收稿时间： | 2010-08-02 |
| 修稿时间： | 2010-12-31 |
Electronic and Band Structures of Hexagonal Multiferroic HoMnO3 |
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| ZHONG Chong-Gui,FANG Jing-Huai,YANG Jian-Hua,DONG Zheng-Chao,JIANG Xue-Fan.Electronic and Band Structures of Hexagonal Multiferroic HoMnO3[J].Acta Physico-Chimica Sinica,2011,27(2):388-394. |
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| Authors: | ZHONG Chong-Gui FANG Jing-Huai YANG Jian-Hua DONG Zheng-Chao JIANG Xue-Fan |
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| Institution: | 1. School of Sciences, Nantong University, Nantong 226007, Jiangsu Province, P. R. China;
2. Jiangsu Key Laboratory of Advanced Functional Materials, Changshu Institute of Technology, Changshu, 215500, Jiangsu Province, P. R. China;3.School of Physical Sciences and Technology, Soochow University, Suzhou 215006, Jiangsu Province,P. R. China |
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| Abstract: | We investigated the magnetism,electronic and band structures of hexagonal HoMnO3 using density functional theory(DFT) within the generalized gradient approximation(GGA) and combined this with the projector augmented wave(PAW) method.The relative experimental results are explained using non-collinear magnetic structure calculations.The calculations show that the total energy of the unit cell decreases and the energy gap as well as magnetic moment of Mn3+ increases.Each atom coordinate was close to the experi... |
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| Keywords: | Antiferromaget Frustration Magnetoelectricity Hybridization Ferroelectricity |
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