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The magnetic structure of the edge sharing cuprate compound Li2CuO2 has beeninvestigated by means of ab initio electronic structure calculations. The firstand second neighbor in-chain magnetic interactions are calculated to be -142 Kand 22 K, respectively. The ratio between the two parameters is smaller thansuggested previously in the literature. The interchain interactions areantiferromagnetic in nature and of the order of a few Kelvins only. Monte Carlosimulations using the ab initio parameters to define the model Hamiltonianresult in a Neel temperature in rather good agreement with experiment. Spinpopulation analysis situate the magnetic moment on the copper and oxygen ionssomewhere between the completely localized picture derived from experiment andthe more delocalized picture based on local density calculations.Comment: 40 pages, 6 figures inbedded. To be published in Phys. Rev.

physical review. b, condensed matter

Magnetic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>:</mml:mo></mml:math> From<i>ab initio</i>calculations to macroscopic simulations

Magnetic structure ofLi2CuO2: Fromab initiocalculations to macroscopic simulations