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IOP Publishing, Journal of Physics: Condensed Matter, 4(22), p. 045502, 2010

DOI: 10.1088/0953-8984/22/4/045502

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

Journal article published in 2010 by Xavier Rocquefelte, Myung-Hwan Whangbo, Antoine Villesuzanne, Stéphane Jobic, F. Tran, K. Schwarz, P. Blaha ORCID
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This paper is available in a repository.

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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.