First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory

摘要

A recently developed dynamical mean-field theory in the iterated perturbationtheory approximation was used as a basis for construction of the "firstprinciples" calculation scheme for investigating electronic structure ofstrongly correlated electron systems. This scheme is based on Local DensityApproximation (LDA) in the framework of the Linearized Muffin-Tin-Orbitals(LMTO) method. The classical example of the doped Mott-insulatorLa_{1-x}Sr_xTiO_3 was studied by the new method and the results showedqualitative improvement in agreement with experimental photoemission spectra.