University of Minnesota
School of Physics & Astronomy

Condensed Matter Seminar

Thursday, October 11th 2007
1:25 pm:
Condensed Matter Seminar in 210 Physics
Speaker: Matteo Cococcioni, Department of Chemical Engineering and Materials Science, University of Minnesota
Subject: Improved numerical methods for transition-metal compounds

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).

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