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首页> 外文期刊>Physica, C. Superconductivity and its applications >Synchrotron X-ray imaging of the charge density in La1.88Sr0.12CuO4 and its evaluation by molecular orbital calculations
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Synchrotron X-ray imaging of the charge density in La1.88Sr0.12CuO4 and its evaluation by molecular orbital calculations

机译：La1.88Sr0.12CuO4中电荷密度的同步X射线成像及其分子轨道计算的评估

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摘要

The charge density of the high T-c superconducting material La1.88Sr0.12CuO4 was investigated by single crystal X-ray diffraction and the results were evaluated by theoretical calculations based on first principles. The use of a small crystal, approximately 20 mu m in diameter, and synchrotron radiation significantly reduced the extinction, resulting in an unambiguous imaging of the electron density distribution around Cu. The difference Fourier map revealed two typical features around Cu: (1) a depletion of electrons along [100] with a depth of -0.5 e/Angstrom(3), and (2) an accumulation of electrons along [110] with a height of 1.0 e/Angstrom(3). An aspherical electron density around Cu was calculated by a non-empirical molecular orbital method using a CuO6 cluster in the Madelung potential. The agreement between the experimental and theoretical difference electron densities was satisfactory, suggesting that the origin of the asphericity lies in the less populated antibonding molecular orbital composed mainly of the d(x2-y2) atomic orbital of copper and the p atomic orbitals of basal oxygen atoms. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 9]
机译：通过单晶X射线衍射研究了高Tc超导材料La1.88Sr0.12CuO4的电荷密度，并基于第一原理通过理论计算对结果进行了评估。使用直径约20μm的小晶体和同步加速器辐射可显着减少消光，从而使Cu周围的电子密度分布清晰可见。差分傅立叶图揭示了Cu周围的两个典型特征：（1）沿[100]深度为-0.5 e /埃（3）的电子耗尽;（2）沿[110]高度为高度的电子积累1.0 e /埃（3）。使用马德隆电位中的CuO6团簇，通过非经验分子轨道方法，计算了Cu周围的非球面电子密度。实验和理论差电子密度之间的一致性令人满意，这表明非球面性的起源在于人口较少的反键分子轨道，该轨道主要由铜的d（x2-y2）原子轨道和基础氧的p原子轨道组成原子。 （C）2000 Elsevier Science B.V.保留所有权利。 [参考：9]

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