A first-principles study of the magnetic properties in boron-doped ZnO  

作　　者：徐晓光 杨海龄 吴勇 张德林 姜勇 

机构地区：[1]State Key Laboratory for Advanced Metals and Materials,School of Materials Science and Engineering,University of Science and Technology Beijing,Beijing 100083,China

出　　处：《Chinese Physics B》2012年第4期532-536,共5页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 50831002, 50971025, 51071022, and 11174031);Beijing Nova Program, China (Grant No. 2011031);Beijing Natural Science Foundation, China (Grant No. 2102032);the National Basic Research Program of China (Grant No. 2012CB932702)

摘　　要：First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Znl-xBxO （0 〈 x 〈 1） systems. The nearest oxygen atoms coordinated with the B Zn vacancy pair show a few hole states in the 2p orbitals and induce magnetic moments. However, the configuration of two boron atoms inducing one Zn vacancy is nonmagnetic, with a lower formation energy than that of the B-Zn vacancy pair. This explains the difference between the theoretical and experimental magnetic moments.First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Znl-xBxO （0 〈 x 〈 1） systems. The nearest oxygen atoms coordinated with the B Zn vacancy pair show a few hole states in the 2p orbitals and induce magnetic moments. However, the configuration of two boron atoms inducing one Zn vacancy is nonmagnetic, with a lower formation energy than that of the B-Zn vacancy pair. This explains the difference between the theoretical and experimental magnetic moments.

关 键 词：diluted magnetic semiconductors ZilO DOPING 

分 类 号：O472.5[理学—半导体物理]