4 SCIENTIFIC HIGHLIGHT OF THE MONTH First-principles design of magnetic oxides

We present an efficient methodology for the computational design of structural, electronic and magnetic properties of complex magnetic oxides. Our approach combines several complementary first-principles methods rooted in density functional theory. The optimization of atomic positions and the optimization of the crystalline structure is achieved by means of pseudopotential methods, known for yielding precise total energies and forces. The obtained structural information constitutes an input for calculations of electronic and magnetic properties using the Korringa-Kohn-Rostoker and Linear Muffin-Tin Orbital methods. The resulting Kohn-Sham Green function is utilized in various applications, including the description of transport, spectroscopic properties and magnetism. This multi-code approach is particularly well suited for strongly correlated systems and therefore enables a faithful description of complex oxides. In this highlight, we illustrate the strengths of the methodology on examples of electronic and magnetic properties of transition metal monoxides, diluted magnetic oxides and magnetic oxidic surfaces.