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We apply density functional theory band structure calculations and quantumMonte Carlo simulations to investigate the Bose-Einstein condensation in thespin-1/2 quantum magnet Pb2V3O9. In contrast to previous conjectures on theone-dimensional nature of this compound, we present a quasi-two-dimensionalmodel of spin dimers with ferromagnetic and antiferromagnetic interdimercouplings. Our model is well justified microscopically and provides aconsistent description of the experimental data on the magnetic susceptibility,high-field magnetization, and field vs. temperature phase diagram. TheBose-Einstein condensation in the quasi-two-dimensional spin system of Pb2V3O9is largely governed by intralayer interactions, whereas weak interlayercouplings have a moderate effect on the ordering temperature. The proposedcomputational approach is an efficient tool to analyze and predict high-fieldproperties of quantum magnets.

Ab initio modeling of Bose-Einstein condensation in Pb2V3O9