| Structural and thermodynamic properties of MgB2 from first-principles calculations | |
| H. Z. Guo; X. R. Chen; L. C. Cai; J. Zhu; J. Gao | |
| 2005 | |
| Source Publication | Solid State Communications
 |
| ISSN | 0038-1098 |
| Volume | 134Issue:12Pages:787-790 |
| Abstract | A first-principles' plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of local density approximation is performed to calculate the lattice parameters and the equation of states (EOS) of superconducting MgB2. Our calculations show that the ratio c/a of about 1.134 is the most stable structure for MgB2, as is consistent with experiment and other theoretical results. Also, the isothermal and isobaric properties are discussed from energy-volume curves using a quasi-harmonic Debey model. (c) 2005 Elsevier Ltd. All rights reserved. |
| description.department | sichuan univ, inst atom & mol phys, chengdu 610065, sichuan, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. caep, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, sichuan, peoples r china;xrchen@126.com |
| Keyword | Mgb2 Equation Of States Local Density Approximation Superconducting Mgb2 Mechanical-behavior |
| URL | 查看原文 |
| WOS ID | WOS:000229726500001 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/34854 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | H. Z. Guo,X. R. Chen,L. C. Cai,et al. Structural and thermodynamic properties of MgB2 from first-principles calculations[J]. Solid State Communications,2005,134(12):787-790. |
| APA | H. Z. Guo,X. R. Chen,L. C. Cai,J. Zhu,&J. Gao.(2005).Structural and thermodynamic properties of MgB2 from first-principles calculations.Solid State Communications,134(12),787-790. |
| MLA | H. Z. Guo,et al."Structural and thermodynamic properties of MgB2 from first-principles calculations".Solid State Communications 134.12(2005):787-790. |
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