Structural and thermodynamic properties of MgB2 from first-principles calculations

Guo HZ; Chen XR; Cai LC; Zhu J; Gao J

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Structural and thermodynamic properties of MgB2 from first-principles calculations

机译：从第一性原理计算得出MgB2的结构和热力学性质

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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.

机译：在局部密度近似的框架下，采用具有Hartwigsen，Goedecker和Hutter（HGH）方案的相对论解析pseudo势的第一原理平面波方法来计算超导MgB2的晶格参数和状态方程（EOS）。我们的计算表明，c / a约为1.134，是MgB2最稳定的结构，与实验和其他理论结果一致。同样，使用准谐波Debey模型从能量-体积曲线讨论了等温和等压特性。（c）2005 Elsevier Ltd.保留所有权利。

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来源
《Solid State Communications》 |2005年第12期|p. 787-790|共4页
作者
Guo HZ; Chen XR; Cai LC; Zhu J; Gao J;
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作者单位

Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China;

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原文格式 PDF
正文语种 eng
中图分类固体物理学;
关键词
MgB2; equation of states; local density approximation; SUPERCONDUCTING MGB2; MECHANICAL-BEHAVIOR;

机译：MgB2;状态方程;局部密度近似;超导MGB2;机械行为;

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Structural and thermodynamic properties of MgB2 from first-principles calculations

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