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

TL;DR

This paper introduces a first-principles computational scheme combining dynamical mean-field theory with LDA and LMTO methods to better understand the electronic structure of strongly correlated materials, demonstrated on doped Mott insulators.

Contribution

It develops a novel first-principles approach integrating dynamical mean-field theory with LDA and LMTO for strongly correlated systems.

Findings

Qualitative agreement with experimental photoemission spectra.

Improved electronic structure predictions for doped Mott insulators.

Abstract

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