| 第一性原理研究Mg，Si和Mn共掺GaN |
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| 引用本文： | 邢海英,范广涵,章勇,赵德刚.第一性原理研究Mg，Si和Mn共掺GaN[J].物理学报,2009,58(1):450-458. |
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| 作者姓名： | 邢海英 范广涵 章勇 赵德刚 |
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| 作者单位： | (1)华南师范大学光电子材料与技术研究所，广州 510631; (2)中国科学院半导体研究所集成光电子学国家重点联合实验室，北京 100083 |
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| 基金项目： | 国家自然科学基金(批准号：50602018)，广东省自然科学基金(批准号：06025083)，广东省科技攻关计划(批准号：2006A10802001)，广州市科技攻关重大项目(批准号：2005Z12D0071)，粤港关键领域重点突破项目(批准号：207A010501008)资助的课题. |
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| 摘 要： | 采用基于密度泛函理论(DFT)的第一性原理平面波赝势法(PWP)计算Mg，Si和Mn共掺GaN电子结构和光学性质，分析比较计算结果.计算表明：掺杂后体系均在能隙深处产生自旋极化杂质带，具有半金属性，能产生自旋注入.与Mn掺杂GaN比较，Mg共掺后能使居里温度(TC)升高，并在1.0eV出现源于Mn4+离子基态4T1(F)到4T2关键词：
Mg
Si和Mn共掺GaN
电子结构
TC)')" href="#">居里温度(TC)
光学性质
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| 关 键 词： | Mg Si和Mn共掺GaN 电子结构 居里温度(TC) 光学性质 |
| 收稿时间： | 2008-05-15 |
First principle study of Mg,Si and Mn CO-doped GaN |
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| Xing Hai-Ying,Fan Guang-Han,Zhang Yong,Zhao De-Gang.First principle study of Mg,Si and Mn CO-doped GaN[J].Acta Physica Sinica,2009,58(1):450-458. |
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| Authors: | Xing Hai-Ying Fan Guang-Han Zhang Yong Zhao De-Gang |
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| Abstract: | Calculations of electronic structures and optical properties of Mg (or Si) and Mn co-doped GaN were carried out by means of first-principle plane-wave pesudopotential (PWP) based on density functional theory. The spin polarized impurity bands of deep energy levels were found for both systems. They are half metallic and suitable for spin injectors. Compared with GaN：Mn，GaN：Mn-Mg exhibits a significant increase in TC，while the 1.3eV absorption peak in GaN：Mn disappears due to addition of Mg. In addition，a strong absorption peak due to 4T1(F)→4T2(F) transition of Mn4+ were observed near 1.1eV. Nevertheless，GaN：Mn-Si failed to show increase of TC，and the absorption peak was not observed at the low energy side. |
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| Keywords: | Mg |
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