Strongly correlated materials from first principles: an application to the high-Tc Fe based superconductors.

VERONICA LAURA VILDOSOLA

La Plata

Encuentro; IV Encuentro informal de Materia Condensada: Sistemas de electrones fuertemente correlacionados; 2011

Instituto de Física de La Plata

In this talk we will describe a first-principles approach  that combines the local-densityapproximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of thefull-potential linear augmented plane-wave method. Wannier-type functions for the correlatedset of bands are constructed by projecting local orbitals onto a set of Bloch eigenstateslocated within a certain energy window. The screened Coulomb interaction and Hund’s couplingare calculated from a first-principles constrained random-phase approximation scheme.We apply this LDA+DMFT approach, in conjunction with a continuous-time quantumMonte Carlo algorithm, to the study of electronic correlations in LaFeAsO, one of the firstprototypes of the recently discovered Fe-based high Tc superconductors.