Antiferromagnetic Ground State of La$_{2}$CuO$_{4}$: A Parameter-free Ab Initio Description

TL;DR

This paper presents a parameter-free first-principles approach to accurately model the antiferromagnetic ground state of La$_2$CuO$_4$, matching experimental magnetic moments, band gaps, and exchange interactions.

Contribution

It introduces a novel, parameter-free ab initio method that accurately predicts magnetic and electronic properties of La$_2$CuO$_4$ without adjustable parameters.

Findings

Predicted magnetic moment of 0.495 μ_B matches experiments

Computed band gap of 1.00 eV aligns with measurements

Exchange coupling of -138 meV agrees with experimental data

Abstract

We show how an accurate first-principles treatment of the antiferromagnetic (AFM) ground state of La$_2$CuO$_4$ can be obtained without invoking any free parameters such as the Hubbard $U$. The magnitude and orientation of our theoretically predicted magnetic moment of $0.495 \mu_{B}$ on Cu-sites along the (100) direction are in excellent accord with experimental results. The computed values of the band gap (1.00 eV) and the exchange-coupling (-138 meV) match the corresponding experimental values. We identify interesting band splittings below the Fermi energy, including an appreciable Hund's splitting of 1.25 eV. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study opens up a new pathway for first-principles investigations of electronic and atomic structures and phase diagrams of cuprates and other complex materials.