Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications

TL;DR

This paper introduces a charge self-consistent LDA+DMFT methodology based on the full-potential linear muffin-tin orbital approach, demonstrating its effectiveness on materials like NiO, Fe, and SmCo$_5$ for improved electronic and magnetic property predictions.

Contribution

The paper develops and applies a charge self-consistent LDA+DMFT scheme using FP-LMTO, enhancing accuracy in modeling complex materials with different impurity solvers.

Findings

Improved magnetic moments and electronic structures in tested materials.

Successful application to NiO, Fe, and SmCo$_5$.

Enhanced prediction of material properties with CSC-DMFT.

Abstract

Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO). Computational details on the construction of the electron density from the density matrix are provided. The method is tested on the prototypical charge-transfer insulator NiO using a simple static Hartree-Fock approximation as impurity solver. The spectral and ground state properties of bcc Fe are then addressed, by means of the spin-polarized T-matrix fluctuation exchange solver (SPTF). Finally the permanent magnet SmCo$_5$ is studied using multiple impurity solvers, SPTF and Hubbard I, as the strength of the local Coulomb interaction on the Sm and Co sites are drastically different. The developed CSC-DMFT method is shown to in general improve on materials properties like magnetic moments, electronic structure and the materials density.