First-principles study on LaYbO3 as the localized f electrons containing system with MBJ–LDA + U approach

Abstract

The electronic structure of LaYbO3 was investigated by the full potential linearized augmented plane wave plus local orbital (FLAPW+lo) method with the modified Becke–Johnson potential combined with the local density approximation correlation plus onsite Coulomb interaction (MBJ–LDA+U) for the sake of localized f electrons. This approach was suitable for evaluating electronic structure of LaYbO3 system from view point of calculation cost and time. The band gap, the difference in energy between the valence band (VB) and conduction band (CB), was estimated to be 6.0eVby the present method. The evaluated value was very close to the reported experimental value. In the VB, Yb 4f orbitals and O 2p orbitals were well hybridized each other to state predominantly. The lower potential region in CB was mainly composed of La 4f orbitals, while the upper region in CB was mainly consisted of La 5d orbitals.