A computational approach to a doped antiferromagnet: correlations between two spin-polarons in the lightly doped CuO$_2$ plane

TL;DR

This paper develops a computational method to analyze correlations between two spin-polarons in a lightly doped CuO2 plane, revealing insights into their wavefunctions, energetics, and the nature of charge and spin interactions.

Contribution

It extends previous methods to explicitly calculate low-energy wavefunctions of two doped holes in a CuO2 layer, highlighting the formation of three-spin polarons and their energetic competition.

Findings

Charges form three-spin polarons with localized spin disturbances.

The low-energy band results from competition between kinetic energy and local attraction.

Features identified are expected to be robust in larger systems.

Abstract

We extend the methods recently introduced in Phys. Rev. Lett. 106 036401 (2011) to investigate correlations between two spin-polarons in a quasi-two-dimensional CuO2 layer. The low-energy wavefunctions for two doped holes introduced in a half-filled CuO2 plane with 32 copper and 64 oxygen sites are calculated explicitly using an efficient yet accurate truncation scheme to model the antiferromagnet background. The energetics and wavefucntions show that the charges form three-spin polarons and the spin is carried by a disturbance around the three-spin polaron core. The low-energy band results from the competition between the kinetic energy and a local attractive potential which favors d(x^2-y^2) states. Lastly, we point out features that are expected to be robust for larger systems.