Pressure induced Insulator-Metal transition in LaMnO$_3$

TL;DR

This study investigates the pressure-induced insulator-metal transition in LaMnO$_3$, emphasizing the role of orbital degrees of freedom and strong electron correlations using a model Hamiltonian with auxiliary fields.

Contribution

It introduces a model Hamiltonian incorporating Coulomb interactions and pressure-dependent hopping, highlighting the importance of electron correlations and orbital polarization in the transition.

Findings

Coulomb energy enhances orbital polarization.

Pressure affects electronic structure via Mn-O distance dependence.

Model confirms previous ab-initio results on correlation effects.

Abstract

The recent observation of a insulator to metal transition (IMT) [I. Loa et al, PRL 87, 125501 (2001)] in pure LaMnO$_3$ at 32 GPa and room temperature, well above the Neel temperature (145 K) and below the Jahn-Teller transition temperature (780 K), opens the way to a study of the role of the orbital degrees of freedom on the electronic structure in a stoichiometric material. In this paper we focus our attention in the orbital aspects of the insulator to metal transition. We use a model Hamiltonian for the $e_g$ orbitals of Mn that includes the on site Coulomb repulsion $U$, the hopping $t$, and its dependence with pressure. In order to include in an appropriate way the strong correlations induced by the dominant electron-electron interactions we introduce auxiliary fields (Slave Bosons,SB) to the description of the low energy states. We use a O-Mn distance ($d$) dependence of $t$ and the pressure-$d$ relation from the experimental data to describe the evolution of the electronic structure with pressure. Our results confirm and make transparent the conclusion reached in previous ab-initio calculations: the inclusion of the Coulomb energy is necessary and constitutes an important factor enhancing the orbital polarization in these compounds.