| Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations | |
| J. Chen; G. Y. Gao; K. L. Yao; M. H. Song | |
| 2011 | |
| Source Publication | Journal of Alloys and Compounds
 |
| ISSN | 0925-8388 |
| Volume | 509Issue:42Pages:10172-10178 |
| Abstract | The structural, electronic and magnetic properties of the compounds GeKCa and SnKCa with half-Heusler structure excluding transition metals are investigated by using the first-principles pseudopotential plane wave method based on density functional theory. From the calculated total energies of three possible atomic arrangements we obtain the most stable structure for GeKCa and SnKCa where Ge (Sn), K and Ca occupy the (0, 0, 0), (1/4, 1/4, 1/4) and (3/4, 3/4, 3/4) positions, respectively. It is shown that both GeKCa and SnKCa with the most stable atomic arrangement exhibit half-metallicity with large half-metallic gaps (0.28 and 0.27 eV, respectively) and with an integer magnetic moment of 1.00 mu(B) per formula unit. The magnetic moment mainly originates from Ge (Sn) p electrons, and the ferromagnetic state is more favourable in energy than the antiferromagnetic state for both compounds. We also find that the half-metallicity can be maintained up to the lattice contraction of 10% and 13% for GeKCa and SnKCa, respectively. (C) 2011 Elsevier B.V. All rights reserved. |
| description.department | [chen, jun; gao, g. y.; yao, k. l.; song, m. h.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;guoying_gao@163.com |
| Keyword | Half-metallic First-principles Calculations Half-heusler Alloy Alloys Temperature Sb Electron Te Se |
| URL | 查看原文 |
| WOS ID | WOS:000295978700002 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/30256 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | J. Chen,G. Y. Gao,K. L. Yao,et al. Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations[J]. Journal of Alloys and Compounds,2011,509(42):10172-10178. |
| APA | J. Chen,G. Y. Gao,K. L. Yao,&M. H. Song.(2011).Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations.Journal of Alloys and Compounds,509(42),10172-10178. |
| MLA | J. Chen,et al."Half-metallic ferromagnetism in the half-Heusler compounds GeKCa and SnKCa from first-principles calculations".Journal of Alloys and Compounds 509.42(2011):10172-10178. |
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