Density functional theory studies of the electronic and magnetic structure of GdxSr1−xFeO3 perovskite alloys
作者： M. Azzouz , S. Kacimi , S. Ait Abderahmane , M. Bououdina , A. Zaoui
DOI: 10.1016/J.MSSP.2014.08.021
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摘要: Abstract Electronic structure calculations based on density-functional theory with the local spin density approximation Hubbard-U corrections (LSDA+U) for GdxSr1−xFeO3 perovskite alloys gadolinium (Gd) concentrations varying from 0% up to 100% have been performed using accurate full-potential linearized augmented plane wave method. The structural and magnetic stabilities of were addressed. LSDA+U show that concentration x
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