Abstract
The temperature dependence of the optical and magnetic properties of CuO were examinedby means of hybrid density functional theory calculations. Our work shows that thespin exchange interactions in CuO are neither fully one-dimensional nor fullythree-dimensional. The temperature dependence of the optical band gap and the 63Cu nuclear quadrupole resonance frequency of CuO originate from the combined effect of astrong coupling between the spin order and the electronic structure and the progressiveappearance of short-range order with temperature.
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