CAJ | 학술논문

结合第一性原理计算方法，利用最大局域化Wannier函数方法研究了纤锌矿AlN中反位和间隙点缺陷引起的电子结构变化及成键性质。研究发现：在N反位缺陷结构中，反位N原子只与[0001]方向上最近邻的N原子成键，未成键的孤对电子局域在反位N原子及其余最近邻的3个N原子附近；在A l反位缺陷中，反位A l原子与垂直于[0001]方向的底面上3个最近邻Al原子成键。研究同时发现：在反位和间隙缺陷中，N间隙对电子结构影响最小，间隙N原子与下方最近邻的3个Al原子成键；尽管Al间隙对电子结构影响最大，但间隙Al原子并不与周围原子成键。无疑，相比于传统的电子结构分析方法，最大局域化Wannier函数方法更加直观便捷，能给出清晰的物理图景。
결합제일성원리계산방법，이용최대국역화Wannier함수방법연구료섬자광AlN중반위화간극점결함인기적전자결구변화급성건성질。연구발현：재N반위결함결구중，반위N원자지여[0001]방향상최근린적N원자성건，미성건적고대전자국역재반위N원자급기여최근린적3개N원자부근；재A l반위결함중，반위A l원자여수직우[0001]방향적저면상3개최근린Al원자성건。연구동시발현：재반위화간극결함중，N간극대전자결구영향최소，간극N원자여하방최근린적3개Al원자성건；진관Al간극대전자결구영향최대，단간극Al원자병불여주위원자성건。무의，상비우전통적전자결구분석방법，최대국역화Wannier함수방법경가직관편첩，능급출청석적물리도경。
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 .