Electronic structure of oxygen-deficient high-Tc superconductors: YBa2Cu
作者： Frank Herman , Robert V. Kasowski , William Y. Hsu
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摘要: With a view to understanding the relationship between oxygen stoichiometry, oxygen-vacancy ordering, electronic structure, and T/sub c/ in YBa/sub 2/Cu/sub 3/O/sub x/ system, we have calculated structure for x = 6, 7, 8 using first-principles self-consistent pseudofunction method. All three of these crystals contain O vacancies yttrium plane. The two sites basal plane are empty 6/ occupied 8/. Only one is 7/ (ordered vacancy model). After discussing essentail features band-structure valence charge distribution 8, explore consequences simple Bardeen-Cooper-Schrieffer, (BCS) model which assumes that depends only on density states at Fermi level N(E/sub F/). Using our values F/) interpolation scheme, obtain estimates intermediate various degrees disorder fixed x. We can account least half observed variation with stoichiometry inmore » range 6.5« less
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