Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems

TL;DR

This paper presents a novel linear response approach combining dynamical mean field theory and density functional theory to accurately compute lattice dynamics in strongly correlated materials, demonstrated on NiO.

Contribution

It introduces a new method that integrates DMFT with DFT for improved phonon calculations in strongly correlated systems.

Findings

Better agreement with experimental phonon dispersions for NiO.

Demonstrates the effectiveness of the combined approach.

Provides a new tool for studying lattice dynamics in correlated materials.

Abstract

We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure of solids. We apply the method to study the phonon dispersions of a prototype Mott insulator NiO. Our results show overall much better agreement with experiment than the corresponding local density predictions.