Study on the ground state of NiO: The LSDA (GGA)+U method

The ground-state properties of NiO have been investigated using the all-electron full-potential linearized augmented plane wave (FLAPW) and the so-called LSDA (GGA)+U (LSDA—local-spin-density approximation; GGA—generalized gradient approximation) method. The calculated result indicates that our estimation of U is in good agreement with experimental data. It is also found that none of the LSDA (GGA) methods is able to provide, at the same time, accurate electronic and structural properties of NiO. Although the GGA+U method can properly predict the electronic band gap, it overestimates the lattice constant and underestimates the bulk modulus. Then only the LSDA+U method accurately reports the electronic and structural properties of NiO. The calculated band gap and the density of states (DOS) show that the material NiO is the charge-transfer insulator, which agrees with the spectroscopy data. The comparison between the charge density of LSDA (not considering U) and that of LSDA+U (considering U) demonstrates that the trend of ionic crystal for NiO is obvious.