[1]朱兴凤,王亚戍.第一性原理研究Gd_(1-x)Ho_xMnO_3的电子结构和磁学性质(英文)[J].南京师大学报(自然科学版),2012,35(02):39-44.
 Zhu Xingfeng,Wang Yaxu.First Principles Study of Electronic and Magnetic Properties of Gd1-xHoxMnO3[J].Journal of Nanjing Normal University(Natural Science Edition),2012,35(02):39-44.
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第一性原理研究Gd_(1-x)Ho_xMnO_3的电子结构和磁学性质(英文)()
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《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

卷:
第35卷
期数:
2012年02期
页码:
39-44
栏目:
物理学
出版日期:
2012-06-20

文章信息/Info

Title:
First Principles Study of Electronic and Magnetic Properties of Gd1-xHoxMnO3
作者:
朱兴凤;王亚戍;
南京师范大学物理科学与技术学院,江苏南京210046
Author(s):
Zhu XingfengWang Yaxu
School of Physics and Technology,Nanjing Normal University,Nanjing 210046,China
关键词:
多铁第一性原理电子结构磁属性
Keywords:
multiferroicfirst-principleselectronic structuremagnetic properties
分类号:
O469
摘要:
利用第一性原理方法研究了一系列正交结构锰酸盐Gd1-xHoxMnO3(0.0≤x≤0.5)的电子结构和磁学性质.我们研究的所有组分的Gd1-xHoxMnO3都能保持单一的立方结构,单胞的体积也随着x的增大线性减小,Mn-O-Mn键的键角也随着Ho的掺杂而线性的减小.我们的磁属性研究表明随着Ho的掺杂反铁磁-E相变越来越稳定,Mn的磁矩随着x的增大基本不变.
Abstract:
Using first-principles density functional theory within the generalized gradient approximation method,the effect of electronic and magnetic properties of a series of orthorhombic manganites Gd1 - xHoxMnO3 ( 0. 0≤x≤0. 5) have been studied. For all concentrations we find that the single orthorhombic structure in Gd1 - xHoxMnO3 can be maintained and the volume of the unit cell can almost be linear decreasing with x. It is found that the Mn - O - Mn bond angle decreases almost linearly with the Ho doping which originates the enhanced electric polarization in Gd1 - xHoxMnO3 . The AFM-E phase becomes more stable due to the Ho doping and the local magnetic moment of Mn is basically constant for all x in Gd1 - xHoxMnO3 based on the magnetic properties calculations.

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备注/Memo

备注/Memo:
Foundation item: Supported by the Natural Science Foundation of China( 11147185) and the Natural Science Foundation of the Jiangsu Higher Education Institutions of China ( 10KJB140005) . Numerical calculation was carried out using the facilities of the Department of Physics in Nanjing Normal University.
Corresponding author: Zhu Xingfeng,lecturer,majored in condensed material physics. E-mail: zhuxingfeng@ njnu. edu. cn
更新日期/Last Update: 2013-03-11