| CrC的能带结构研究 |
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| 引用本文： | 蔡淑惠,郑金成.CrC的能带结构研究[J].厦门大学学报(自然科学版),1997,36(3):369-372. |
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| 作者姓名： | 蔡淑惠 郑金成 |
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| 作者单位： | 厦门大学物理学系 |
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| 摘 要： | 采用ＬＭＴＯ－ＡＳＡ方法研究了ＣｒＣ的能带结构，对引起Ｓｉｎｇｈ与ｚｈｕｋｏｖ等人计算结果差异的原因进行了探讨．结果表明，特殊ｋ点数的选取对计算结果有较大影响，而在原子球间隙区添加空原子球有助于改善计算结果
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| 关 键 词： | CrC，能带结构计算，LMTO法 |
Studies on the Band Structure of CrC |
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| Cai Shuhui,Zheng Jincheng,Zheng Yongmei,Wang Renzhi.Studies on the Band Structure of CrC[J].Journal of Xiamen University(Natural Science),1997,36(3):369-372. |
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| Authors: | Cai Shuhui Zheng Jincheng Zheng Yongmei Wang Renzhi |
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| Abstract: | The band structure of CrC is calculated by using LMTO ASA method. The reasons which lead to the different results are investigated. The results indicated that the number of special k-points used in calculation has pronounced influences on the results. By the addition of empty atomspheres, the calculated results can be greatly improved. |
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| Keywords: | CrC Band structure calculation LMTO method |
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