Ferromagnetic properties, electronic structure, and formation energy of Ga0.9375M0.0625N (M=vacancy, Ca) by first principles study

doi:10.1063/1.2970158

IMR OpenIR

	Ferromagnetic properties, electronic structure, and formation energy of Ga0.9375M0.0625N (M=vacancy, Ca) by first principles study
	Fan, S. W.1; Yao, K. L.1,2; Liu, Z. L.1; Gao, G. Y.1; Min, Y.1; Cheng, H. G.1
通讯作者	Fan, S. W.(fansw1129@126.com)
	2008-08-15
发表期刊	JOURNAL OF APPLIED PHYSICS
ISSN	0021-8979
卷号	104 期号:4 页码:6
摘要	Using the full potential linearized augmented plane wave method based on the spin density functional theory, we investigate the ferromagnetic properties, the electronic structure, and the formation energy of Ga0.9375M0.0625N (M=vacancy, Ca). The calculations indicate that both cases prefer ferromagnetic ground state. The magnetic moments mainly come from the N atoms surrounding the defect centers, which are different from the conventional diluted magnetic semiconductor. High formation energy for the Ga vacancy Suggests that the defect concentration is too low to result in the ferromagnetic GaN. The formation energy for the two substitutional (Ca-Ga,Ca-N) and two interstitial sites (tetrahedral T, Cai-T and octahedral O, Cai-O) doped configurations indicates that Ca prefers the substitutional Ga in GaN. The defect concentrations for the Ga0.9375Ca0.0625N under thermal equilibrium N-rich and N-realistic growth conditions are also discussed, respectively. The calculations show that defect concentration under N-rich condition can readily reach 7%, while under N-realistic growth condition, the maximum defect concentration is as low as 1.71% when the growth temperature increases to 1100 K (melting point of GaN). These results suggest that it would be a little difficult to achieve ferromagnetic state for Ga0.9375Ca0.0625N using the chemical-equilibrium fabrication method, such as chemical precipitation. Using the same method as that for Cu-doped ZnO [L. H. Ye et al., Phys. Rev. B 73, 033203 (2006)], the transition temperature of Ga0.9375Ca0.0625N may be close to room temperature. (C) 2008 American Institute of Physics.
资助者	National 973 Project ; National Natural Science Foundation of China (NNSFC)
DOI	10.1063/1.2970158
收录类别	SCI
语种	英语
资助项目	National 973 Project[2006CB921605] ; National Natural Science Foundation of China (NNSFC)[20490210] ; National Natural Science Foundation of China (NNSFC)[10574048] ; National Natural Science Foundation of China (NNSFC)[10574047] ; National Natural Science Foundation of China (NNSFC)[10774051]
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:000259265100061
出版者	AMER INST PHYSICS
引用统计	被引频次：20[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/94279
专题	中国科学院金属研究所
通讯作者	Fan, S. W.
作者单位	1.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Fan, S. W.,Yao, K. L.,Liu, Z. L.,et al. Ferromagnetic properties, electronic structure, and formation energy of Ga0.9375M0.0625N (M=vacancy, Ca) by first principles study[J]. JOURNAL OF APPLIED PHYSICS,2008,104(4):6.
APA	Fan, S. W.,Yao, K. L.,Liu, Z. L.,Gao, G. Y.,Min, Y.,&Cheng, H. G..(2008).Ferromagnetic properties, electronic structure, and formation energy of Ga0.9375M0.0625N (M=vacancy, Ca) by first principles study.JOURNAL OF APPLIED PHYSICS,104(4),6.
MLA	Fan, S. W.,et al."Ferromagnetic properties, electronic structure, and formation energy of Ga0.9375M0.0625N (M=vacancy, Ca) by first principles study".JOURNAL OF APPLIED PHYSICS 104.4(2008):6.