Successful and unsuccessful stories of first-principles calculations for transition-metal oxides Original Research Article

Transition-metal oxides with the perovskite structure form an important category of materials which possess a variety of typical properties in magnetism, transport and so on. We show to which extent the present first-principles electronic structure calculations can deal with their basic properties by selecting two types of examples, one for double perovskite Sr2FeMO6 (M=Mo, W and Re) and the other for the surface of Sr2RuO4. In the former system, the magnetic and transport properties depend sensitively on the choice of M. On the other hand, there have been controversies in the latter system concerning the interpretation for the angle-resolved photoemission experiment and the important role of the surface has been recognized recently.