The electronic structure of ScVO3

Abstract The electronic, magnetic and orbital structures of ScVO 3 are studied by first-principles calculations. The local density approximation (LDA) results show that the ground state is ferromagnetic (FM) state, with a moment of 1.70 μ B on V 3+ ion. While LDA+U results indicate that the ground state is G-type spin order (G-SO), with a moment of 1.75 μ B on V 3+ , which agrees with experiment results. The two electrons of V 3+ occupy the d zx and d zy orbitals. The spin order and orbital order structures of ScVO 3 are different from those of LaVO 3 (C-SO, and G-OO) and YVO 3 (G-SO, and C-OO) due to the different Jahn–Teller distortions.