Abstract
First-principle calculations based on spin-polarized density functional theory were performed to investigate the effect of Fe and Ti substitution doping on magnetic property of monolayer CrSi2. The electronic structures, binding energy, magnetic property, total and partial density of states, and spin density of monolayer CrSi2 are scientifically studied. Calculated binding energy reveals that Fe-doped monolayer CrSi2 is more stable than Ti-doped monolayer CrSi2. The local magnetic moment of Fe and Ti atom all decrease compared with atomic moment in free gas phase due to variation of bond interaction and charge transfer. The density of states and spin-density results indicated that local magnetic moment of Fe atom is larger than Ti atom, leading to total magnetic moment of Fe-doped monolayer CrSi2 is bigger than Ti-doped monolayer CrSi2.
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