Electronic Structure and Spectra of CuO

TL;DR

This paper uses advanced first-principles calculations to analyze the electronic structure and spectra of monoclinic CuO, achieving results that align well with experimental data.

Contribution

It demonstrates the effectiveness of DFT + U in accurately modeling CuO's electronic properties and spectra, improving upon standard DFT methods.

Findings

CuO is an antiferromagnetic insulator with a specific energy gap.

The electronic states near the Fermi level are mainly Cu 3d and O 2p orbitals.

Theoretical spectra match well with experimental photoemission and optical data.

Abstract

We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking into account electronic correlations in DFT + U gave antiferromagnetic insulator with energy gap and magnetic moment values in good agreement with experimental data. The electronic states around the Fermi level are formed by partially filled Cu 3$d_{x^2-y^2}$ orbitals with significant admixture of O 2$p$ states. Theoretical spectra are calculated using DFT + U electronic structure method and their comparison with experimental photoemission and optical spectra show very good agreement.