| YBa_2Cu_3O_7的LDF-LMTO电子结构 |
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| 引用本文： | 黄美纯,沈耀文.YBa_2Cu_3O_7的LDF-LMTO电子结构[J].厦门大学学报(自然科学版),1988(2). |
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| 作者姓名： | 黄美纯 沈耀文 |
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| 作者单位： | 厦门大学物理学系
(黄美纯)，厦门大学物理学系(沈耀文) |
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| 摘 要： | 本文用密度泛函理论和线性丸盒轨道方法计算了YBa_2Cu_3O_1系统的电子能带结构.结果表明有两个强2D特征的能带和一个1D特征的能带与Fermi面相交.它们分别对应于原胞中的两个准2D Cu-O平面和一个含有Cu-O线链的基平面上Cu 3d和O 2p态之间的相互作用.各原子分波态密度的分析表明,对电导和超导起决定作用的Cu-O平面和Cu-O线链中,2D Cu-O面对态密度的贡献是基本的.
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| 关 键 词： | 电子结构 LDF-LMTO方法 YBa_2Cu__3O_7 超导体 |
LDF-LMTO Electronic Structure of YBa_2 Cu_3 O_7 System |
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| Huang Meichun Shen Yaowen.LDF-LMTO Electronic Structure of YBa_2 Cu_3 O_7 System[J].Journal of Xiamen University(Natural Science),1988(2). |
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| Authors: | Huang Meichun Shen Yaowen |
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| Institution: | Dept. of Phys. |
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| Abstract: | The electronic band structure of the high Tc superconductor YBa2Cu3O7 system, has been calculated by using LDF-LMTO method. The results show that there are three bands of the 36 Cu(3d)-O(2p)bands complex crossing the Ferml energy. Among them are two 2D bands consisting of the states from Cu(2), O(2) and O(3), and one 1D band originating from Cu(1), O(4) and O(1) The calculated results of the partial density of states for all atoms indicate that the 2D Cu(2)-O(2)-O(3) Planes and 1D Cu(1)-O(4)-O(1) chain play a dominant role in transport Properties and superconductivity, and that the 2D Cu-O planes are still essential to this system. |
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| Keywords: | Energy band structure LDF-LMTO method YBa_2Cu_3O_7 Superconductor |
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