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 1.70μB on V3+ ion. While LDA+U results indicate that the ground state is G-type spin order (G-SO), with a moment of 1.75μB 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.

► The electronic, magnetic and orbital structures of ScVO3 are studied by first-principles calculations.
► LDA+U results show that the ground state has the G-type spin order (G-SO) and FM orbital order (FM-OO) structures.
► The magnetic and orbital structures can be studied by the optical conductivity measurement.