The magnetic structure of Li2CuO2: from ab initio calculations to macroscopic simulations

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dc.creatorde Graaf, Coen
dc.creatorMoreira, Iberio de P. R.
dc.creatorIllas, Francesc
dc.creatorIglesias, Oscar
dc.creatorLabarta, Amilcar
dc.date2002-05-30
dc.date.accessioned2026-07-07T02:45:42Z
dc.date.available2026-07-07T02:45:42Z
dc.descriptionThe magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K 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 Kelvins only. Monte Carlo simulations using the ab initio parameters to define the model Hamiltonian result in a Neel temperature in rather good agreement with experiment. Spin population analysis situate the magnetic moment on the copper and oxygen ions somewhere between the completely localized picture derived from experiment and the more delocalized picture based on local density calculations.
dc.description40 pages, 6 figures inbedded. To be published in Phys. Rev. B
dc.identifierhttps://arxiv.org/abs/cond-mat/0205654
dc.identifierhttp://arxiv.org/abs/cond-mat/0205654
dc.identifierPhys. Rev. B 66, 014448 (2002)
dc.identifierdoi:10.1103/PhysRevB.66.014448
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/19392
dc.subjectMaterials Science
dc.titleThe magnetic structure of Li2CuO2: from ab initio calculations to macroscopic simulations
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