First-principles study of electronic structure and magnetic properties of

Electronic structures of Mg1−xCrxO ( x = 0 , 0.25, 0.5, 0.75) were investigated based on first-principles calculations using generalized gradient approximation (GGA) and GGA + U . Different magnetic and electronic properties are predicted from the calculated spin-dependent density of states near the Fermi surface. Using the GGA method, Mg1−xCrxO is calculated to be ferromagnetic at x = 0.25 and antiferromagnetic at x = 0.5 and 0.75. Alternatively, the ferromagnetic state is stable for all dopant levels when using the GGA + U method. Mg1−xCrxO is also half-metallic and its relevant metallic nature is calculated to be highly dependent on the spin state and the dopant levels: the DOS distributions exhibit metallic characteristics for spin-up electrons at x = 0.25 , or for spin-down electrons at x = 0.5 , or even for both at x = 0.75 .