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用线性丸盒轨道原子球近似超元胞法计算(Ba_(1-x)K_x)BiO_3立方超导相(x=0.25,0.5,0.75)的电子结构
A SUPERCELL CALCULATION OF ELECTRONIC STRUCTURE IN SUPERCONDUCTOR Ba_(1-x)K_xBiO_3 (x=0.25, 0.5 and 0.75)

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用线性丸盒轨道原子球近似超元胞法计算_Ba_省略_x_0_25_0_5_0_75.pdf (604.0Kb)
Date
1992-09
Author
沈耀文
黄美纯
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  • 物理技术-已发表论文 [4196]
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Abstract
【中文摘要】 用线性丸盒轨道原子球近似(LMTO-ASA)超元胞法计算(Ba_(1-x)Kx)BiO_3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。 【英文摘要】 Electronic structure for ordered Bal-xK3BiO3 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.
Citation
物理学报,1992(9):1523-1530
URI
https://dspace.xmu.edu.cn/handle/2288/9827

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