| 用线性丸盒轨道原子球近似超元胞法计算(Ba1-xKx)BiO3立方超导相(x=0.25,0.5,0.75)的电子结构 |
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| 引用本文： | 沈耀文,黄美纯.用线性丸盒轨道原子球近似超元胞法计算(Ba1-xKx)BiO3立方超导相(x=0.25,0.5,0.75)的电子结构[J].物理学报,1992,41(9):1523-1530. |
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| 作者姓名： | 沈耀文 黄美纯 |
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| 作者单位： | 厦门大学物理系,厦门361005 |
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| 摘 要： | 用线性丸盒轨道原子球近似(LMTO-ASA)超元胞法计算(Ba1-xKx)BiO3立方超导相x=0.25与x=0.5的电子结构,作为对照同时计算立方结构x=0.75的电子结构。计算结果表明,用超元胞法可以得到比“刚带近似”较精确的电子结构参数。给出Fermi面上的能带参数随组分的变化趋势。讨论了不等价的氧原子与周围金属原子价轨道的杂化特征。
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| 关 键 词： | 超导体 高温超导性 电子结构 |
| 收稿时间： | 1991-07-12 |
A SUPERCELL CALCULATION OF ELECTRONIC STRUCTURE IN SUPERCONDUCTOR Ba1-xKxBiO3 (x=0.25, 0.5 and 0.75) |
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| SHEN YAO-WEN and HUANG MEI-CHUN.A SUPERCELL CALCULATION OF ELECTRONIC STRUCTURE IN SUPERCONDUCTOR Ba1-xKxBiO3 (x=0.25, 0.5 and 0.75)[J].Acta Physica Sinica,1992,41(9):1523-1530. |
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| Authors: | SHEN YAO-WEN and HUANG MEI-CHUN |
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| Abstract: | Electronic structure for ordered Ba1-xKx)BiO3 alloys has been calculated with a supercell LMTO method. The results indicate that the band parameters obtained from this approach are more accurate than that from rigid-band approximation. The composition dependence of the band parameters at Fermi surface is given. The hybrid feature of the valence orbitals between the inequivalent oxygen and metal atoms is discussed. |
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