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.
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