Ab Initio Calculation of Spin Gap Behavior in CaV4O9

Abstract

Second neighbor dominated exchange coupling in CaV4O9 has been obtained from ab initio density functional (DF) calculations. A DF-based self-consistent atomic deformation model reveals that the nearest neighbor coupling is small due to strong cancellation among the various superexchange processes. Exact diagonalization of the predicted Heisenberg model yields spin-gap behavior in good agreement with experiment. The model is refined by fitting to the experimental susceptibility. The resulting model agrees very well with the experimental susceptibility and triplet dispersion.

4 pages; 3 ps figures included in text; Revtex

References in corpus (4)

• Exchange interactions and magnetic properties of the layered vanadates CaV2O5, MgV2O5, CaV3O7 and CaV4O9
• Exact ground and excited states of frustrated antiferromagnets on the CaV_4O_9 lattice
• Magnetic Susceptibility for $Ca{V}_4{O}_9$
• Meta-Plaquette Expansion for the Triplet Excitation Spectrum in CaV${}_4$O${}_9$

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