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The local electronic structure and magnetic properties of GaAs doped with 3 transition metal(Sc,Ti,V,Cr,Mn,Fe,Co,Ni) were studied by using discrete varia tional method(DVM) based on density functional theory.The calculated result in dicated that the magnetic moment of transition metal increases first and then de creases,and reaches the maximum value when Mn is doped into GaAs.In the cas of Mn concentration of 1.4%,the magnetic moment of Mn is in good agreement wit the experimental result.The coupling between impure atoms in the system with tw impure atoms was found to have obvious variation.For different transition meta the coupling between the impure atom and the nearest neighbor As also has dif ferent variation.
The local electronic structure and magnetic properties of GaAs doped with 3 transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni) were studied by using discrete varia tional method (DVM) based on density functional theory. result in dicated that the magnetic moment of transition metal increases first and then de creases, and reaches the maximum value when Mn is doped into GaAs. the cas of Mn concentration of 1.4%, the magnetic moment of Mn is in good agreement wit the experimental result. The coupling between impure atoms in the system with tw impure atoms was found to have obvious variation. For different transition meta the coupling between the impure atom and the nearest neighbor As also has dif ferent variation.