Condensed Matter Seminar

Hubbard U-corrected LDA or GGA have proven very effective in describing several systems characterized by strongly localized electronic states for which standard (approximate) DFT functionals fail. In this talk I will present our scheme to evaluate the effective electronic interaction of the "+U" functional in a fully consistent way using linear-response theory. The successful application of this approach to the study of several transition-metal compounds will be discussed presenting the improvements in the description of their structural, electronic, chemical and electro-chemical properties. Examples will include minerals in the Earth's interior 1, cathode candidate materials for lithium-ion batteries 2 and catalytic reactions on molecules 3,4. 1 M. Cococcioni and S. de Gironcoli, PRB (2005). 2 F. Zhou, M. Cococcioni, A. C. Marianetti, D. Morgan and G. Ceder, PRB (2004).