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Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations
Graff, Cohen de; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Iglesias, Òscar; Labarta, Amílcar
Universitat de Barcelona
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 Nel 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.
2010-05-04
Materials magnètics
Propietats magnètiques
Mètode de Montecarlo
Magnetic properties
Magnetic materials
Monte Carlo method
(c) The American Physical Society, 2002
Article
The American Physical Society
         

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