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Updated: Jun 3, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Short-range magnetic order and temperature-dependent properties of cupric oxide
X Rocquefelte1, M-H Whangbo, A Villesuzanne
1Institut des Matériaux Jean Rouxel, Université de Nantes, CNRS, UMR6502, Nantes, France.
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 temperature dependence of the optical band gap and the (63)Cu 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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