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一类新型半金属铁磁半导体的第一性原理研究(英文) 被引量：2

First-Principles Study of a New Class of Half-Metallic Ferromagnetic Semiconductors
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摘要 在共轭梯度近似下,采用基于密度泛函理论的第一性原理方法,对Mn、Fe掺杂尖晶石半导体GeSi2N4的电子结构和磁性进行了计算.结果表明Mn和Fe掺杂尖晶石半导体GeSi2N4都呈现出半金属铁磁性,晶胞的总磁矩分别为3.0和4.0μB.另外,在Mn搀杂GeSi2N4中,最近邻N原子被Mn原子反铁磁极化,而在Fe搀杂GeSi2N4中,最近邻N原子却被Fe原子铁磁极化. The electronic structure and magnetic properties of Mn-and Fe-doped spinel GeSi2N4 semiconductors have been calculated by using the first-principles method based on the density functional theory within the generalized gradient approximation for the exchange-correlation potential. The results show that Mn-and Fe-doped spinel GeSi2N4 exhibit half-metallic ferromagnetism with a total magnetic moment of 3.0 and 4, 0 μB per supercell, respectively, The induced magnetic polarization of the nearest N atom is antiparallel to that of Mn atom in Mn-doped GeSi2N4, whereas parallel magnetic polarization is found at the nearest N site of Fe atom in Fe-doped GeSi2N4.
作者 张俊峰 袁宏宽 陈洪
机构地区 贵州师范大学教育科学学院 西南大学物理科学与技术学院
出处 《西南大学学报（自然科学版）》 CAS CSCD 北大核心 2008年第7期184-188,共5页 Journal of Southwest University(Natural Science Edition)
基金 西南大学发展基金资助项目(SWU20710411)~~
关键词 半金属 稀磁半导体 第一性原理计算 half-metal diluted magnetic semiconductor first-principles calculation
分类号 O472.5 [理学—半导体物理]
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参考文献16

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共引文献1

同被引文献35

  • 1周清,张俊峰,陈洪.V,Cr掺杂CdSe铁磁半导体的电子能态密度和半金属性质研究[J].西南师范大学学报（自然科学版）,2006,31(6):68-71. 被引量：4
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引证文献2

二级引证文献6

西南大学学报（自然科学版）
2008年 第7期

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