Abstract
Existence of collective effects in magnetic coupling in ionic solids is studied by mapping spin eigenstates of the Heisenberg and exact nonrelativistic Hamiltonians on cluster models representing KNiF3, K2NiF4, NiO, and La2CuO4. Ab initio techniques are used to estimate the Heisenberg constant J. For clusters with two magnetic centers, the values obtained are about the same for models having more magnetic centers. The absence of collective effects in J strongly suggests that magnetic interactions in this kind of ionic solids are genuinely local and entangle only the two magnetic centers involved.
| Original language | English |
|---|---|
| Pages (from-to) | 5069-5072 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 56 |
| Issue number | 9 |
| Publication status | Published - 1-Sept-1997 |
Keywords
- DENSITY-FUNCTIONAL FORMALISM
- INITIO CLUSTER MODEL
- ELECTRONIC-STRUCTURE
- IONIC SOLIDS
- LA2CUO4
- ANTIFERROMAGNET
- SUPEREXCHANGE
- DYNAMICS
- ENERGIES
- KNIF3