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First-principles calculations are performed to comparatively study the structural, electronic structures and magnetic properties of Mo doped AlN, GaN and InN monolayers (MLs). After Mo atom doping, the semiconducting GaN and InN MLs transform to metal, while the AlN ML keeps semiconducting with a reduced gap. Total magnetic moments of 1.0 and 0.54 µB, which mainly arising from the localized Mo 4d...
The electronic, structural, and magnetic properties of the perovskite Co-doped BiFeO3 have been investigated using density functional theory within the generalized gradient approximation plus Hubbard U correction (GGA+U). We discuss the changes that occur in the structural parameters, electronic structure, and magnetic properties of the Co-doped BiFeO3 under the consideration of the impact of the...
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