文献类型：期刊文献

英文题名：Density functional theory study of tunable electronic and magnetic properties of monolayer BeO with intrinsic vacancy and transition metal substitutional doping

作者：Song, Na Hong[1,2,3];Wang, Yu Sheng[4];Zhang, Li Ying[1,2];Yang, Yu Ye[3];Jia, Yu[1,2]

第一作者：Song, Na Hong;宋纳红

通讯作者：Jia, Y[1];Jia, Y[2];Wang, YS[3]

机构：[1]Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R China;[2]Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Henan, Peoples R China;[3]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[4]North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China

第一机构：Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R China

通讯机构：[1]corresponding author), Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Henan, Peoples R China;[2]corresponding author), Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Henan, Peoples R China;[3]corresponding author), North China Univ Water Resources & Elect Power, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China.

年份：2018

卷号：468

起止页码：252-258

外文期刊名：JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

收录：;EI(收录号：20183305699233);Scopus(收录号：2-s2.0-85051393003);WOS:【SCI-EXPANDED(收录号:WOS:000442590800038)】；

基金：This work was supported by the NSF of China (Grant No. 11404112), the key scientific research project of colleges and universities of Henan province (Grant No. 16A140024) and Research in Cutting-edge Technologies of Zhengzhou (Grant No. 141PRKXF622).

语种：英文

外文关键词：Magnetic coupling; Half-metal; BeO; Doping

摘要：The anomalous electronic and magnetic properties of monolayer BeO with intrinsic vacancy and transition metal (TM) substitutional doping are investigated by means of extensive density functional theory calculations. Our calculations reveal that the Be vacancy (V-Be) can give rise to a stable ferromagnetism, while the O vacancy (V-o) does not show spin dependent electronic properties. More significantly, the monolayer BeO with V-Be, becomes the magnetic semiconductor with a direct band gap (0.97 eV), whereas the band gap of the monolayer BeO with V-o drops to 3.56 eV, in comparison with the band gap of the pristine BeO (5.64 eV). It is found that the TM substituting Be atom (TM-BeO) is favorable and the ionic bonds are formed between TM and its neighboring O atoms. The electronic properties of the monolayer BeO are also considerably changed due to the induced impurity states. Only the Zn-BeO system preserves the nonmagnetic semiconductor characteristic, similar to the monolayer BeO. The Sc-, V-, Mn-, and Ni-BeO systems show dilute magnetic semiconductor (DMS) characters. More interestingly, the Ti-, Cr-, Fe-, Co- and Cu-BeO systems display half-metal characters. According to the study of magnetic coupling between two same TM impurity atoms, there exists antiferromagnetic coupling (AFM) in all TM-BeO systems. Therefore, it is concluded that TM substitutional doped BeO could cause useful magnetic properties, which may stimulate an experimental exploration of BeO for application in electronic and spintronic devices.