Charge transfer energy and band filling effects on two-hole Auger resonances in strongly correlated systems

TL;DR

This study models charge transfer and band filling effects on two-hole Auger resonances in strongly correlated transition metal-oxygen chains, revealing conditions for local two-hole resonances and their dependence on filling and interaction strength.

Contribution

It introduces a minimal one-dimensional model to analyze two-hole spectra and uncovers the stability conditions of local two-hole resonances in partially filled bands.

Findings

Local two-hole resonance (L2HR) is stable above 75% filling in strong U limit.

L2HR energy estimates correlate with correlation strength at TM site-pairs.

Abrupt spectral weight redistribution destroys L2HR at 75% filling.

Abstract

As a minimal model to study charge transfer effects in a transition metal (TM) and Oxygen (OX) chain, we consider a one-dimensional chain with spinless fermion with an alternating motif of site-pairs with nearest neighbor (NN) repulsion $U$ and uncorrelated site-pairs, separated by a charge transfer gap $\Delta$. We first show that while two holes added in a filled band of NN interacting fermion in one dimension can stabilize to a two-hole bound pair, the bound pair delocalizes with a $U$-dependent bandwidth. In contrast, we establish that the bandwidth of two holes added on a TM site-pair in a filled band is dramatically suppressed, realizing a `local' two-hole resonance (L2HR) at the same TM site-pair mimicking the AES phenomenology. Employing a memory-efficient exact numerical scheme and standard Lanczos-based diagonalization, we then study two-hole spectra for holes added at TM site-pairs in partially filled bands. We analyze the multiple features that arise in the two-hole spectra at partial filling of the ground state. We uncover that in the strong $U$ limit, there is a filling-dependent $\Delta_{crit}$ above which the L2HR remains stable for any band-filling greater than 75\%. In this regime, the energy location of the L2HR provides a direct estimate of the correlation strength at TM site-pairs for partial filling and is reminiscent of the Cini-Sawatzky theory for the filled band case. At 75\% band-filling, an abrupt redistribution of two-hole spectral weight destroys the L2HR regardless of $U$ or $\Delta$ values. We discuss the relevance of these nonperturbative results, obtained with full lattice symmetry, for understanding AES of partially filled bands in terms of the local-two-hole spectrum.