[1]王吉霞,黄桂芹,陈广伟.Mn掺杂GaN_10_0_薄膜第一性原理的研究[J].南京师大学报(自然科学版),2011,34(02):34-38.
　Wang Jixia,Huang Guiqin,Chen Guangwei.First Principles Study of Mn-Doped GaN(100) Film[J].Journal of Nanjing Normal University(Natural Science Edition),2011,34(02):34-38.
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Mn掺杂GaN_10_0_薄膜第一性原理的研究()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第34卷
期数:
2011年02期
页码:
34-38
栏目:
物理学
出版日期:
2011-06-20

文章信息/Info

Title:
First Principles Study of Mn-Doped GaN(100) Film
作者:
王吉霞;  黄桂芹;  陈广伟
南京师范大学物理科学与技术学院, 江苏南京210046
Author(s):
Wang Jixia; Huang Guiqin; Chen Guangwei
School of Physics and Technology,Nanjing Normal University,Nanjing 210046,China
关键词:
南京师范大学物理科学与技术学院;  江苏南京210046
Keywords:
d iluted m agnetic sem iconductor;  film;  e lectronic structure;  geom e tric structure
分类号:
O484.1
摘要:
采用第一性原理计算了Mn掺杂GaN非极性(100)薄膜的原子和电子结构.结果表明弛豫后表层Ga原子向体内移动,与Ga原子成键的表层N原子向体外移动,表层Ga-N键长收缩并扭转.通过对Mn原子掺杂在不同层总能量的比较,发现GaN(100)薄膜中Mn原子更容易在表层掺杂.弛豫后,掺杂在表层的Mn原子及与Mn原子成键的表层N原子都向体内发生很小的移动,Mn-N键没有发生明显扭转,但是弛豫后N原子向Mn原子靠近,Mn-N键收缩.Mn原子的掺杂使得Mn3d与N2p轨道杂化,产生自旋极化杂质带,自旋向上的能带占据费米面.掺杂后的薄膜表现为半金属性,适合于自旋注入.
Abstract:
The atom ic and electronic structure ofM n-doped G aN ( 1010) nonpo lar film w as investigated using first-pr inc ip les calculations. The results show that the su rface Ga a tom m oves inw ard and N atom m oves outw ard and the consequence o f relaxation results in the reduction o f the bond length of the Ga- N dim ers and bond buck ling. To determ ine the energe tica lly m ost favo rable doping site in the ( 1010) film, we also ca lculated the tota l energy fo rMn doping. Itw as found that the site c lo sest to the surface is always favo red. TheM n a tom and N a tom m oves inw ard slightly, wh ile theMn - N bond leng th is reduced as the Ga- N bond at the sur face. The phenom ena o f the buckling o fGa- N bond is no t observed fo rM n- N bond. The results revea l a sp in po la rized im pur ity band in band structure ofM n-doped GaN ( 1010) film due to hyb rid ization o fM n3d and N2p orb itals. TheM n im pur ity bands appear in the gap of sp in-up bands, m eaning tha t the film m ater ia l is ha lf me tallic and suited for sp in in jecto rs.

参考文献/References:

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备注/Memo

备注/Memo:
基金项目: 江苏省高校自然科学基金( 09KJB140004) . 通讯联系人: 王吉霞, 硕士研究生, 研究方向: 凝聚态物理. E-m ail:wangjix ia0@ 126. com
更新日期/Last Update: 2011-06-15