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

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

Journal of physics. Condensed matter, 2010-02, Vol.22 (4), p.045502-045502 [Periódico revisado por pares]

Bristol: IOP Publishing

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Título:
Short-range magnetic order and temperature-dependent properties of cupric oxide
Autor: Rocquefelte, X ; Whangbo, M-H ; Villesuzanne, A ; Jobic, S ; Tran, F ; Schwarz, K ; Blaha, P
Assuntos: Chemical Sciences ; Condensed matter ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; COPPER OXIDE ; CUPRIC OXIDE ; Density functional theory ; Electron density of states and band structure of crystalline solids ; Electron states ; ELECTRONIC STRUCTURE ; Exact sciences and technology ; General theory ; MAGNETIC PROPERTIES ; Magnetic properties and materials ; Material chemistry ; MATHEMATICAL ANALYSIS ; OPTICAL PROPERTIES ; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation ; Optical properties of bulk materials and thin films ; Other inorganic compounds ; OXIDES ; Physics ; PROPERTIES ; Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.) ; Spin exchange ; Temperature dependence
É parte de: Journal of physics. Condensed matter, 2010-02, Vol.22 (4), p.045502-045502
Notas: ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
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Descrição: 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.
Editor: Bristol: IOP Publishing
Idioma: Inglês

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

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

Bristol: IOP Publishing

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