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Electronic structure and electron energy-loss spectra of Sr0.35CoO2

机译:Sr0.35CoO2的电子结构和电子能谱

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The electronic structure of Sr0.35CoO2, structurally analogous to the layered NaxCoO2, has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e(g)' and a(1g) Co-derived bands, demonstrating the existence of a notable interplanar interaction in Sr0.35CoO2. The LSDA + U calculation reveals that the electronic structure, in particular the band splitting between the spin-up and spin-down electrons, changes evidently along with the increase of the effective on-site Coulomb interaction U. Analysis of theoretical and experimental electron energy-loss spectra (EELS) for the oxygen K-edge and the Co L-23-edge suggests that the on-site interaction (U) in Sr0.35CoO2 is less than 3 eV which is noticeably weaker than the estimated value (from 5 to 8 eV) in the NaxCoO2 materials. (C) 2005 Elsevier Ltd. All rights reserved.
机译:Sr0.35CoO2的电子结构在结构上类似于分层的NaxCoO2,已使用局部自旋密度近似(LSDA)进行了评估。我们发现明显的c分散出现在e(g)'和a(1g)Co衍生的谱带中,表明Sr0.35CoO2中存在明显的平面间相互作用。 LSDA + U计算表明,随着有效现场库仑相互作用U的增加,电子结构,特别是自旋向上电子和自旋向下电子之间的能带分裂发生了明显变化。氧K边缘和Co L-23边缘的损耗光谱(EELS)表明,Sr0.35CoO2中的现场相互作用(U)小于3 eV,这明显弱于估计值(从5到8 eV)。 (C)2005 Elsevier Ltd.保留所有权利。

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