| NiAl的几何与电子结构 |
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| 引用本文： | 沈汉鑫,朱梓忠,黄美纯.NiAl的几何与电子结构[J].物理学报,2001,50(1):85-98. |
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| 作者姓名： | 沈汉鑫 朱梓忠 黄美纯 |
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| 作者单位： | (1)龙岩师专物理系,福建省364000; (2)厦门大学固体表面物理化学国家重点实验室,福建361005; (3)厦门大学物理系,福建 361005 厦门大学固体表面物理化学国家重点实验室,福建361005 |
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| 基金项目： | 国家高技术发展计划项目(批准号：863-715-010-0022)资助的课题.
Project supported by the National High Technology Development Program of China(Grant
No.863-715-010-0022). |
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| 摘 要： | 关键词：
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| 关 键 词： | NIAL 电子结构 理论 几何结构 过滤金属铝化物分子 |
| 修稿时间： | 2000年7月4日 |
THE GEOMETRY AND
ELECTRONIC PROPERTIES OF NiAl |
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| SHEN HAN-XIN,ZHU XIN-ZHONG and HUANG MEI-CHUN.THE GEOMETRY AND
ELECTRONIC PROPERTIES OF NiAl[J].Acta Physica Sinica,2001,50(1):85-98. |
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| Authors: | SHEN HAN-XIN ZHU XIN-ZHONG and HUANG MEI-CHUN |
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| Abstract: | An ab initio method with mixed-basis norm-conserving non-local pseudopotential has been employed to study the geometry and electronic properties of transition metal aluminide NiAl. The structure-energy phase diagram, band structure, electronic density of states and valence electron charge density contours have been shown. The crystal structure, lattice constant, bulk modulus and band structures obtained by our calculation are in good agreement with other theoretical results and experimental data. |
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| Keywords: | NiAl electronic structure theory |
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