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

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

2009-07-25

arxiv.org/abs/0907.4415v1

Physics

Condensed Matter

Materials Science

22 pages, 4 figure, 2 tables, letters submitted in Europhysics Letters

Scientific paper

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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