| MgB2状态方程的第一原理计算 |
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| 引用本文： | 郭华忠,程艳,赫彦军,邓烨.MgB2状态方程的第一原理计算[J].原子与分子物理学报,2005,22(2):371-374. |
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| 作者姓名： | 郭华忠 程艳 赫彦军 邓烨 |
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| 作者单位： | 四川大学物理科学与技术学院,成都,610065 |
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| 基金项目： | ResearchsupportedbytheNationalNaturalScienceFoundationofChinaunderGrant(No 60 43 60 10 )，andbythe
ScientificResearchFoundationfortheReturnedOverseasChineseScholars，StateEducationMinistryunderGrant
(No 2 0 0 4176-6-4 ) |
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| 摘 要： | 利用基于局域密度近似框架下的第一原理平面波方法, 结合HGH型相对论分析赝势, 对MgB2的晶格参数和状态方程进行了计算,所得结果与实验值及其他理论得到的计算值相符合.
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| 关 键 词： | 状态方程 局域密度近似 MgB2 |
| 收稿时间： | 8/3/2004 12:00:00 AM |
Equations of state of MgB2 from first-principles calculations |
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| GUO Hua-zhong,CHENG Yan,HE Yan-jun,DENG Ye.Equations of state of MgB2 from first-principles calculations[J].Journal of Atomic and Molecular Physics,2005,22(2):371-374. |
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| Authors: | GUO Hua-zhong CHENG Yan HE Yan-jun DENG Ye |
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| 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 equations of state (EOS) of superconducting MgB2. Our calculations are consistent with experiment and other theoretical results. |
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| Keywords: | Equations of state Local density approximation MgB2 |
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