AbInitioCalculation of Spin Gap Behavior in CaV4O9
- 15 November 1999
- journal article
- letter
- Published by Physical Society of Japan in Journal of the Physics Society Japan
- Vol. 68 (11) , 3489-3492
- https://doi.org/10.1143/jpsj.68.3489
Abstract
Second neighbor dominated exchange coupling in CaV 4 O 9 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.Keywords
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