| 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 | |
| Source Publication | Physical Review B
 ; Physical Review B
|
| ISSN | 1098-0121 ; 1098-0121 |
| Volume | 75Issue:17 |
| Abstract | 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. |
| description.department | 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 |
| Keyword | 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 ID | WOS:000246890500108 ; WOS:000246890500108 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/33547 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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). |
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