2002/05/30 by Coen de Graaf, Ibério de P. R. Moreira, Iberio de P. R. Moreira +5 · 2 citations
Physics and Astronomy · #Advanced Condensed Matter Physics #Magnetic properties of thin films #Physics of Superconductivity and Magnetism #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.66.014448
published as Phys. Rev. B 66, 014448 (2002) · 40 pages, 6 figures inbedded. To be published in Phys. Rev. B
arxiv created 2002/05/30 · openalex publication_date 2002/07/25 · arxiv updated 2009/11/30 · openalex created_date 2020/05/13 · openalex updated_date 2026/07/28
The magnetic structure of the edge-sharing cuprate compound Li2CuO2 has been investigated with highly correlated ab initio electronic structure calculations. The first- and second-neighbor in-chain magnetic interactions are calculated to be 142 and -22 K, respectively. The ratio between the two parameters is smaller than suggested previously in the literature. The interchain interactions are antiferromagnetic in nature and of the order of a few K only. Monte Carlo simulations using the ab initio parameters to define the spin model Hamiltonian result in a N'eel temperature in good agreement with experiment. Spin population analysis situates the magnetic moment on the copper and oxygen ions between the completely localized picture derived from experiment and the more delocalized picture based on local-density calculations.