Accurate first principles calculations of the electronic structure are nowadays crucial in order to obtain a detailed understanding of the subtle relations between the crystal structure and the observed physical properties for complex solids. In this sense it is especially interesting to study those compounds with unusual structures and/or physical properties.
Our group has a large experience in the ab initio calculation of the electronic structure of complex solids. This work has been performed jointly with Prof. Enric Canadell (Institut de Ciència dels Materials de Barcelona, CSIC) with whom our group has been maintaining a stable scientific collaboration for more than 14 years. In the framework of this collaboration we have studied the electronic structure of a number of metallic Zintl phases and intermetallic compounds, such as K3Bi2, Li2Ga, Ba7Ga4Sb9, and K8Tl11, complex vanadates such as Na2V3O7 or Sr2V3O9, as well as organic conductors such as (tTTF)2Br or a-(BEDT-TTF)2I3. Since 2009 we maintain also a collaboration with the experimental group of Prof. Jaime Llanos (Universidad Católica del Norte, Chile) for the study of the laminar phases derived from chalcopyrite and lanthanide-based inorganic phosphors.