Ab Initio Calculation of Spin Gap Behavior in CaV4O9
C. Stephen Hellberg, W. E. Pickett, L. L. Boyer, Harold T. Stokes, Michael J. Mehl
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.
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