LAUSR

Abstract A systematic study on structural, electronic and magnetic properties of transition metal monoxides (TMOs with TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) is performed using the screened hybrid functional, also so-called Heyd-Scuseria-Ernzerhof hybrid functional (HSE). Our results demonstrate that the screened hybrid HSE functional could give reasonable predictions for structural, magnetic and electronic properties of transition metal monoxides when compared with available experimental data. ScO and TiO are predicted to be metals, VO, CrO, MnO, and FeO to be Mott insulators, CoO, NiO and CuO to be charge transfer insulators and ZnO for band insulator. The magnetic moment of the first-row transition metals presents a volcano shape, the moment of Sc and Zn is zero, while MnO locates at the summit. The interactions of d electrons in ScO and TiO are not as strong as in later monoxides. For later transition metal monoxides (MnO, FeO, CoO and NiO), they are typically strongly-correlated compounds, and HSE functional presents a much better performance in predictions of electronic properties. This work not only provides a good reference for exchange-correlation functional development, but the systematic study on magnetic and electronic properties paves the way for designing functional electromagnetic and photocatalysis materials of transition metal oxides.