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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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mn掺杂gan_10_0_薄膜第一性原理的研究
, PP. 34-38
Keywords: 南京师范大学物理科学与技术学院,江苏南京210046
Abstract:
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.
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