Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
1999-01-21
Physics
Condensed Matter
Strongly Correlated Electrons
Scientific paper
10.1103/PhysRevLett.83.1387
We have performed ab-initio calculations of exchange couplings in the layered vanadates CaV2O5, MgV2O5, CaV3O7 and CaV4O9. The uniform susceptibility of the Heisenberg model with these exchange couplings is then calculated by quantum Monte Carlo method; it agrees well with the experimental measurements. Based on our results we naturally explain the unusual magnetic properties of these materials, especially the huge difference in spin gap between CaV2O5 and MgV2O5, the unusual long range order in CaV3O7 and the "plaquette resonating valence bond (RVB)" spin gap in CaV4O9.
Anisimov Vladimir I.
Elfimov I. S.
Khomskii Daniel I.
Korotin Michael A.
Troyer Matthias
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