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

2009/07/25 by X. Rocquefelte, X Rocquefelte, M-H Whangbo +11 · 2 citations
Materials Science · Physics and Astronomy · #Band gap #Copper-based nanomaterials and applications #Coupling (piping) #Density functional theory #Electronic band structure #Electronic structure #Nuclear quadrupole resonance #Physics of Superconductivity and Magnetism #Quadrupole #Spin (aerodynamics) #Work (physics) #ZnO doping and properties #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1088/0953-8984/22/4/045502

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

arxiv created 2009/07/25 · openalex publication_date 2010/01/05 · arxiv updated 2015/05/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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.

Citations

• Origin of the Structural and Magnetic Anomalies of the Layered CompoundSrFeO2: A Density Functional Investigation
• Generalized Gradient Approximation Made Simple
• Electronic structure calculations using dynamical mean field theory
• Density-functional thermochemistry. III. The role of exact exchange
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Spin dynamics and exchange interactions in CuO measured by neutron scattering
• Thermal stimulated current response in cupric oxide single crystal thin films over a wide temperature range