Electronic structure of LaFe1-xCoxAsO from first principle calculations
作者： Jiong Li , Shuo Zhang , Wangsheng Chu , Dongliang Chen , Haiming Li
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摘要: Based on the first-principles calculations, we have investigated geometry, binding properties, density of states and band structures novel superconductor LaFe1-xCoxAsO its parent compounds with ZrCuSiAs structure. We demonstrate that La-O bond TM-As (TM=Fe or Co) are both strongly covalent, while LaO TMAs layers an almost ionic interaction through Bader charge analysis. Partial substitution iron cobalt modify Fermi level from a steep edge to flat slope, which explains why in this system Co doping suppresses spin wave (SDW) transition.
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