Short-range magnetic order and temperature-dependent properties of cupric oxide

TL;DR

This study uses hybrid density functional theory to analyze how short-range magnetic order influences the temperature-dependent optical and magnetic properties of CuO, revealing complex spin interactions and their effects.

Contribution

It provides new insights into the mixed-dimensional spin exchange interactions and their impact on CuO's properties with temperature, using advanced computational methods.

Findings

Spin exchange interactions in CuO are neither purely 1D nor 3D.

Optical band gap and nuclear quadrupole resonance frequency show strong temperature dependence.

Short-range magnetic order significantly influences electronic and magnetic properties.

Abstract

The temperature dependence of the optical and magnetic properties of CuO were examined by means of hybrid density functional theory calculations. Our work shows that the spin exchange interactions in CuO are neither fully one-dimensional nor fully three-dimensional. The large temperature dependence of the optical band gap and the 63Cu nuclear quadrupole resonance frequency of CuO originate from the combined effect of a strong coupling between the spin order and the electronic structure and the progressive appearance of short-range order with temperature.