Multi-orbital Cluster Perturbation Theory for transition metal oxides

TL;DR

This paper extends Cluster Perturbation Theory to incorporate many-body correlations, enabling the study of complex transition metal oxides like MnO with multiple atomic species and orbitals.

Contribution

It introduces a novel multi-orbital cluster perturbation approach that captures local electron-electron interactions in real correlated materials.

Findings

Successfully applied to MnO, demonstrating accurate description of correlated electron physics.

Enables analysis of materials with multiple atomic species and orbitals.

Provides a framework for future studies of complex transition metal oxides.

Abstract

We present an extension of Cluster Perturbation Theory to include many body correlations associated to local e-e repulsion in real materials. We show that this approach can describe the physics of complex correlated materials where different atomic species and different orbitals coexist. The prototypical case of MnO is considered.