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多铁材料HoMnO_3中光学吸收和畸变驱动的第一性原理研究
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O561.2[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]南通大学理学院,南通226007, [2]南通航运职业技术学院基础部,南通226010, [3]苏州大学物理科学与技术学院,苏州215006
  • 相关基金：国家自然科学基金（批准号：10974104,50832002）; 江苏省自然科学基金（批准号：BK2012655）; 江苏省教育厅青蓝工程; 南通大学博士研究生科研启动基金~~
作者： 陈强[1,2], 仲崇贵[1,3], 袁国秋[1], 董正超[1,3], 方靖淮[1]
关键词： 磁电效应, 铁电畸变, 态密度, 光学吸收, magnetoelectric effect, ferroelectric distortion, electron density of states, optical absorption
中文摘要：

六角钙钛矿结构锰氧化物HoMnO3磁电效应的研究近年来已成为多铁性材料研究中极其重要的一个方面.本文基于广义梯度近似下的密度泛函理论,考虑电子自旋的非共线磁性结构,计算研究了d电子在位库仑作用和自旋-轨道耦合作用对HoMnO3的电子结构、轨道杂化和能态密度分布的影响.结果显示,当考虑在位库仑排斥势U作用时,强烈的Ho5d与O（3,4）2p以及Mn3d与O（1,2）2p间的轨道杂化是驱动HoMnO3发生铁电畸变的根源,此时能隙和能带的分布为解释实验中发现的强烈的光学吸收峰提供了理论依据,而自旋-轨道耦合使得Mn3d-O（3,4）2p在ab平面内的轨道交迭略有增强,平面内部分能带简并消除,HoMnO3材料呈现典型的间接性能隙绝缘体特征.

英文摘要：

The study on magnetoelectric effect in hexagonal perovskite structure HoMnO3 has become a very important aspect in the re- search of multiferroic materials. In this paper, using the first principles based on the generalized gradient approximation of density functional theory and considering the noncollinear magnetic structure calculation, the effects of the interation between on-site Coulomb of d electron and spin-orbit coupling on the electronic density of states and energy band structure of HoMnO3 are calculated and inves- tigated. The calculations show that due to the on-site Coulomb interaction, the strong hybridization of Ho 5d with O（3, 4） 2p and Mn 3d with O（1, 2） 2p orbits are considered as the origin of driving force for the ferroelectric distortion. At the same time, the distributions of the energy gap and energy band provide a theoretical support for the explanation of strong optical absorption peak in experiment. In addition, the spin-orbit coupling makes the orbital hybridization of Mn 3d with 0（3, 4） 2p within the ab plane strengthened, and the partial energy degeneracy in the ab plane is eliminated. The HoMnO3 is shown to possess the insulator characteristics of typical indirect energy gap.

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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876