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Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates

机译:直接的理论证据表明电子掺杂和基于Hg的空穴掺杂铜酸盐的相关性较弱

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摘要

Many important questions for high-Tc cuprates are closely related to the insulating nature of parent compounds. While there has been intensive discussion on this issue, all arguments rely strongly on, or are closely related to, the correlation strength of the materials. Clear understanding has been seriously hampered by the absence of a direct measure of this interaction, traditionally denoted by U. Here, we report a first-principles estimation of U for several different types of cuprates. The U values clearly increase as a function of the inverse bond distance between apical oxygen and copper. Our results show that the electron-doped cuprates are less correlated than their hole-doped counterparts, which supports the Slater picture rather than the Mott picture. Further, the U values significantly vary even among the hole-doped families. The correlation strengths of the Hg-cuprates are noticeably weaker than that of La2CuO4. Our results suggest that the strong correlation enough to induce Mott gap may not be a prerequisite for the high-Tc superconductivity.
机译:高Tc铜酸盐的许多重要问题与母体化合物的绝缘性质密切相关。尽管对此问题进行了深入的讨论,但所有论点都强烈依赖于或与材料的相关强度密切相关。缺乏对这种相互作用的直接测量(通常用U表示)严重阻碍了人们对清楚的理解。在这里,我们报告了几种不同类型的铜价对U的第一性原理估计。显然,U值随顶端氧和铜之间反键距离的增加而增加。我们的结果表明,掺杂电子的铜酸盐比掺杂空穴的铜酸盐的相关性差,这支持了Slater图片而不是Mott图片。此外,即使在掺杂空穴的族之间,U值也显着不同。汞-铜酸盐的相关强度明显弱于La2CuO4。我们的结果表明,足以引起Mott间隙的强相关性可能不是高Tc超导性的先决条件。

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