| 新材料物性的第一性原理研究 |
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| 引用本文： | 李震宇,杨金龙.新材料物性的第一性原理研究[J].中国科学院研究生院学报,2009,26(3):426-431. |
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| 作者姓名： | 李震宇 杨金龙 |
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| 作者单位： | 中国科学技术大学合肥微尺度物质科学国家实验室,合肥,230026 |
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| 摘 要： | 通过密度泛函理论研究了几类新材料的物理化学性质.研究的体系跨越不同的维度(从固体、固体表面、纳米管到分子、团簇),涉及的物性包括几何构型、电子结构、磁学性质、晶格振动和力学响应等.
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| 关 键 词： | 密度泛函理论 第一性原理 材料物性 |
| 收稿时间： | 2008-04-18 |
Properties of some novel materials from first principles |
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| LI Zhen-Yu,YANG Jin-Long.Properties of some novel materials from first principles[J].Journal of the Graduate School of the Chinese Academy of Sciences,2009,26(3):426-431. |
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| Authors: | LI Zhen-Yu YANG Jin-Long |
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| Institution: | Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China |
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| Abstract: | We have studied the physical and chemical properties of some novel materials from first principles. A variety of materials with different dimensions (from solid, surface, and nanotube to molecule) are studied. |
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| Keywords: | density functional theory (DFT) first principles material properties |
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