陕西科技大学学报（自然科学版）Issue(4)：158-163,6.
纤锌矿 AlN 中反位和间隙点缺陷电子结构的最大局域化 Wannier函数方法研究
Electronic structure of antisite and interstitial defect in wurtzite AlN:A maximally localized Wannier functions study
摘要
Abstract
Based on the first principles computation , the electronic structures and bonding properties of the antisite and interstitial defect in the w urtzite AlN are studied by using the maximally localized Wannier functions .The results show that the antisite N atom only bonds with the nearest N atom along the [0001] orientation ,and the lone electron pairs localize nearby the antisite N and the other three nearest N atoms .In the structure of antisite Al ,it is found that the antisite Al atom bonds with the three nearest Al atoms which locate in the basal plane .It is also found that the interstitial N atoms have a lowest influence on the elec-tronic structure among these defects ,while the interstitial Al atoms have a largest influence . The interstitial N atom bonds with the three nearest Al atoms in the basal plane .Although strongly affecting the electronic structure ,the interstitial Al atom would not bond with the nearby atoms .Compared with the traditional methods of electronic structure analysis ,the maximally localized Wannier functions give an more intuitive and clear physical picture .关键词
反位缺陷/间隙缺陷/最大局域化Wannier函数/第一性原理Key words
antisite defect/interstitial defect/maximally localized Wannier functions/first principles分类
数理科学引用本文复制引用
牛海波,李冠强..纤锌矿 AlN 中反位和间隙点缺陷电子结构的最大局域化 Wannier函数方法研究[J].陕西科技大学学报（自然科学版）,2014,(4):158-163,6.基金项目
国家自然科学基金项目（61176079）；陕西省教育厅自然科学基金项目 （）
