Realistic modeling of complex oxide materials Original Research Article

Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various applications. From the viewpoint of the electronic structure, these phenomena are frequently related to the behavior of a small group of states located near the Fermi level. The basic idea of this project is to construct a model for the low-energy states, derive all the parameters rigorously on the basis of density functional theory (DFT), and to study this model by modern techniques. After a brief review of the method, the abilities of this approach will be illustrated on a number of examples, including multiferroic manganites and spin-orbital-lattice coupled phenomena in RVO3 (where R is the three-valent element).