Ab Initio Calculation of Spin Gap Behavior in CaV4O9

Details Ab Initio Calculation of Spin Gap Behavior in CaV4O9 Ab Initio Calculation of Spin Gap Behavior in CaV4O9

1999-01-24

arxiv.org/abs/cond-mat/9901255v1

Physics

Condensed Matter

Materials Science

4 pages; 3 ps figures included in text; Revtex

Scientific paper

10.1143/JPSJ.68.3489

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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