and NiVO 3 , 32 the simplified rotationally invariant U -J on-site Coulomb interaction scheme developed by Dudarev et al. was used with values of 6.2 eV for Ni d states and 3.2 eV for V d states. The projectoraugmented wave (PAW) scheme was used to describe the electron-ion interaction. Based on the results of a convergence test, the singleparticle wave functions were expanded into a plane-wave basis up to a cutoff energy of 600 eV, and the Brillouin zone was sampled by a Γ-centered 9 × 8 × 8 k-point mesh, al-lowing for the computation of total energies converged to within 1.65 meV/atom.