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摘要: 用局域密度泛函线性丸盒轨道原子球近似(LDF-LMTO-ASA)超元胞法计算(Ba1-xKx)BiO3特定组分x的电子结构,其中x=0.0,0.5,1.0三种组分由扩大1倍的元胞计算;x=0.25和0.75两种组分由扩大4倍的元胞计算,所得能带参数总态密度TDOS(EF)、分波态密度PDOS(EF)以及自洽晶体势Vt(r),结合由实验测定的ΘD≈210K,按McMillan强耦合公式以及Gaspari-Gyorffy近似,分别计算各原子的Hopfield常数ηt,电声子耦合常数λ以及超导转变温度Tc随组分x的变化。计算结果λ≈1而Tc最大约10K,且随x变化缓慢。与实验结果对比似乎暗示,在(Ba1-xKx)BiO3中除电声子机制外,随组分变化的复杂结构相变亦将起重要的作用。
Abstract: The electronic structure of (Ba1-xKx)BiO3 has been calculated by using a supercell LDA-LMTO-ASA method at some compositions. The calculation was performed by doubling unit-cell for x=0.25, 0.5 and 1.0 and by quadruple unit-cell for x = 0.25 and 0.75. The band parameters, total density of states TDOS (EF), partial DOS PDOS (EF) and self-consistent potential Vt(r), obtained from LMTO calculation were combined with the experimental Debye temperature ΘD From this, the Hopfield constant ηt, electron-phonon coupling constant λ and superconducting transition temperature Tc and its x-dependence were evaluated by the McMillan theory and Gaspari-Gyorffy approximation. It was found that the λ≈1 and the maximum Tc≈ 10K which is a slowly varying function of composition x. Our results exhibit a significant difference between the traditional theory and experiment and imply a mechanism which would be related to the composition dependent structure transformation besides the BCS methanism.
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