Theoretical description of metal/oxide interfacial properties: The case of MgO/Ag(001)

Highlights: • Characteristics of Ag-supported MgO(100) films are studied with different DFT functionals. • All approaches predict a similar nature of supported pristine and oxygen-deficient films. • Interface distances and adhesion are particularly sensitive to the choice of the approximation. • Satisfactory matching with the experiment is obtained with the DFT-optB88 functional. • Charge transfer, work function and vacancy characteristics are little influenced by the method. - Abstract: We compare the performances of different DFT functionals applied to ultra-thin MgO(100) films supported on the Ag(100) surface, a prototypical system of a weakly interacting oxide/metal interface, extensively studied in the past. Beyond semi-local DFT-GGA approximation, we also use the hybrid DFT-HSE approach to improve the description of the oxide electronic structure. Moreover, to better account for the interfacial adhesion, we include the van de Waals interactions by means of either the semi-empirical force fields by Grimme (DFT-D2 and DFT-D2*) or the self-consistent density functional optB88-vdW. We compare and discuss the results on the structural, electronic, and adhesion characteristics of the interface as obtained for pristine and oxygen-deficient Ag-supported MgO films in the 1–4 ML thickness range.