The Electronic Structure of CaCuO$_2$ From the B3LYP Hybrid Functional

TL;DR

This study uses the B3LYP hybrid functional to accurately model the electronic structure of CaCuO$_2$, revealing an antiferromagnetic insulating state with results closely matching experimental data.

Contribution

It demonstrates that the B3LYP hybrid functional effectively captures the electronic and magnetic properties of CaCuO$_2$, improving upon previous theoretical approaches.

Findings

The energy gap and magnetic moment match experimental values.

The band structure shows characteristics similar to Sr$_2$CuO$_2$Cl$_2$.

Magnetic coupling constants and lattice parameters agree with experiments.

Abstract

The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi energy to form an antiferromagnetic insulating ground state of charge transfer type. The complete elimination of the self-interaction through the exact exchange and the optimized gradient-corrected correlation energy significantly improved theoretical results. The theoretical energy gap and magnetic moment are in excellent agreement with the experiments. The ratio of intralayer to interlayer magnetic coupling constants and lattice parameters are also in good accordance with the experiments. Some characteristics of the electronic structure of insulating Sr$_2$CuO$_2$Cl$_2$ from angle-resolved photoemission experiments are observed in the B3LYP band structure for CaCuO$_2$.