Abstract
First-principles spin-polarized density functional theory (DFT) is employed to investigate the effect of two nearest V substitution doping on magnetism of two dimension (2D) monolayer CrSi2. Calculation of formation energy confirms that all V-doped monolayer CrSi2 are thermodynamically stable. A total density of states, near Fermi level, are derived mainly from 3d states of V atom. Additionally, calculated magnitudes of overlap populations and average transfer charge confirm that the chemical bonds are extremely weak covalent bands with strong ionic component. The total magnetic moment of the system reduces with V–V distances in the case of two V atoms doped monolayer CrSi2, indicating that the nearest-neighbor V atoms substitutions doping monolayer CrSi2 might be a promising candidate in future application of spintronics.
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