Electron Band Structure of MnGaN

Investigation of the properties of MnxGa1-xN semiconductor alloy is performed on the basis of LCAO electron band structure of this semiconductor. The authors model this alloy on the basis of Mn substitutions on Ga sites and it is identified that the ternary semiconductor MnxGa1-xN has two tetrahedral binary constituents – GaN and MnN. It is found that the sp 3 hybrid orbital of the N atom attracts an electron from the 3d orbital of the Mn atom and thus the Mn-N bonding becomes of sp type. In this way the total electron spin of the 3d orbital of the Mn atom becomes 3/2, which determines that the energy levels F, D, P and G belonging to this orbital to be occupied. LCAO electron band structure of wurtzite MnxGa1-xN for points Γ υ c1 and Γ υ v15 (υ = 1, 2, 3, 4, 5) is calculated by previously developed method and the positions of the levels F, D, P and G in this structure are determined. It is found dependence of the total electron spin of the Mn atom on the position of the Fermi level in the electron band diagram of MnxGa1-xN. Also it is found that the total spin depends on electron inter-band transitions as well. The optical properties of the wurtzite MnxGa1-xN are determined as well.