The electronic structure of ScVO3

The electronic, magnetic and orbital structures of ScVO3 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 V3+ 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 V3+, which agrees with experiment results. The two electrons of V3+ occupy the dzx and dzy orbitals. The spin order and orbital order structures of ScVO3 are different from those of LaVO3 (C-SO, and G-OO) and YVO3 (G-SO, and C-OO) due to the different Jahn–Teller distortions.