Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles

IMR OpenIR

	Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles; Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles
	G. Y. Gao; K. L. Yao; E. Sasioglu; L. M. Sandratskii; Z. L. Liu; J. L. Jiang
	2007 ; 2007
发表期刊	Physical Review B ; Physical Review B
ISSN	1098-0121 ; 1098-0121
卷号	75 期号:17
摘要	Using the first-principles full-potential linearized augmented plane-wave method based on density functional theory, we have investigated the electronic structure and magnetism of hypothetical MC (M=Mg, Ca, Sr, and Ba) compounds with the zinc-blende (ZB) crystal structure. It is shown that ZB CaC, SrC, and BaC are half-metallic ferromagnets with large half-metallic gaps (up to 0.83 eV). The half metallicity is found to be robust with respect to the lattice compression and is maintained up to the lattice-constant contraction of 14%, 13%, and 9% for CaC, SrC, and BaC, respectively. The exchange interactions in these compounds are studied using the augmented spherical wave method in conjunction with the frozen-magnon approach. The Curie temperature is estimated within both the mean field approximation and the random phase approximation. The predicted Curie temperatures of all three half-metallic compounds considerably exceed the room temperature. The large half-metallic gaps, the robustness of the half metallicity with respect to the lattice contraction, and the high Curie temperatures make these systems interesting candidates for applications in spintronic devices. The absence of the transition-metal atoms makes these compounds important model systems for the study of the origin and properties of the half-metallic ferromagnetism of s-p electron systems.; Using the first-principles full-potential linearized augmented plane-wave method based on density functional theory, we have investigated the electronic structure and magnetism of hypothetical MC (M=Mg, Ca, Sr, and Ba) compounds with the zinc-blende (ZB) crystal structure. It is shown that ZB CaC, SrC, and BaC are half-metallic ferromagnets with large half-metallic gaps (up to 0.83 eV). The half metallicity is found to be robust with respect to the lattice compression and is maintained up to the lattice-constant contraction of 14%, 13%, and 9% for CaC, SrC, and BaC, respectively. The exchange interactions in these compounds are studied using the augmented spherical wave method in conjunction with the frozen-magnon approach. The Curie temperature is estimated within both the mean field approximation and the random phase approximation. The predicted Curie temperatures of all three half-metallic compounds considerably exceed the room temperature. The large half-metallic gaps, the robustness of the half metallicity with respect to the lattice contraction, and the high Curie temperatures make these systems interesting candidates for applications in spintronic devices. The absence of the transition-metal atoms makes these compounds important model systems for the study of the origin and properties of the half-metallic ferromagnetism of s-p electron systems.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. ccast, world lab, beijing 100800, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. forschungszentrum, inst festkorperforsch, d-52425 julich, germany. max planck inst mikrostrukturphys, d-06120 halle, germany.;gao, gy (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;guoying_gao@163.com klyao@hust.edu.cn e.sasioglu@fz-juelich.de ; huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. ccast, world lab, beijing 100800, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. forschungszentrum, inst festkorperforsch, d-52425 julich, germany. max planck inst mikrostrukturphys, d-06120 halle, germany.;gao, gy (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;guoying_gao@163.com klyao@hust.edu.cn e.sasioglu@fz-juelich.de
关键词	Correlated Systems Correlated Systems Room-temperature Room-temperature Band-structure Band-structure 1st-principles 1st-principles Stability Stability Cro2 Cro2
URL	查看原文 ; 查看原文
WOS记录号	WOS:000246890500108 ; WOS:000246890500108
引用统计	被引频次：313[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/321006/33547
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Y. Gao,K. L. Yao,E. Sasioglu,et al. Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles, Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles[J]. Physical Review B, Physical Review B,2007, 2007,75, 75(17).
APA	G. Y. Gao,K. L. Yao,E. Sasioglu,L. M. Sandratskii,Z. L. Liu,&J. L. Jiang.(2007).Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles.Physical Review B,75(17).
MLA	G. Y. Gao,et al."Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles".Physical Review B 75.17(2007).