Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models

TL;DR

This paper examines how the inclusion of p-orbitals affects the effective crystal field and Fermi surface topology in multi-orbital correlated materials, revealing the significant role of Hund's exchange in orbital polarization.

Contribution

It identifies the key parameters influencing Fermi surface topology and clarifies the impact of p-orbitals on electronic correlations in Ni-based heterostructures.

Findings

Including p-orbitals shifts the system towards half-filling.

Hund's exchange influences orbital polarization significantly.

Model behavior depends on whether p-orbitals are considered.

Abstract

The effective crystal field in multi-orbital correlated materials can be either enhanced or reduced by electronic correlations with crucial consequences for the topology of the Fermi surface and, hence, on the physical properties of these systems. In this respect, recent local density approximation (LDA) plus dynamical mean-field theory (DMFT) studies of Ni-based heterostructure have shown contradicting results, depending on whether the less correlated $p$-orbitals are included or not. We investigate the origin of this problem and identify the key parameters controlling the Fermi surface properties of these systems. Without the $p$-orbitals the model is quarter filled, while the $d$ manifold moves rapidly towards half-filling when the $p$-orbitals are included. This implies that the local Hund's exchange, while rather unimportant for the former case, can play a predominant role in controlling the orbital polarization for the extended basis-set by favoring the formation of a larger local magnetic moment.