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

X. Rocquefelte; M. -H. Whangbo; A. Villesuzanne; S. Jobic; F. Tran; K. Schwarz; P. Blaha

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

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

Materials Science 2015-05-13 v1 Strongly Correlated Electrons

Authors: X. Rocquefelte , M. -H. Whangbo , A. Villesuzanne , S. Jobic , F. Tran , K. Schwarz , P. Blaha

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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 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.

Keywords

cupric oxide short-range magnetic order temperature-dependent properties hybrid density functional theory spin exchange interactions optical band gap nuclear quadrupole resonance

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@article{arxiv.0907.4415,
  title  = {Short-range magnetic order and temperature-dependent properties of cupric oxide},
  author = {X. Rocquefelte and M. -H. Whangbo and A. Villesuzanne and S. Jobic and F. Tran and K. Schwarz and P. Blaha},
  journal= {arXiv preprint arXiv:0907.4415},
  year   = {2015}
}

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

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

Abstract

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