The correct spin structures are predicted for both alpha-MnS and
beta-MnS.
aexpt = 5.2400 Åacalc = 5.4226 Å |
Spin StructureElectronic Energy /a.u. per formula unit
Ferromagnetic-1547.493021
AF1-1547.493025
AF2-1547.493208
AF3-1547.493100 |
|---|
aexpt = 5.6060 Åacalc = 5.9030 Å |
Spin StructureElectronic Energy /a.u. per formula unit
Ferromagnetic-1547.493367
AF1-1547.493963
AF2-1547.493818
AF3-1547.493967 |
|---|
The correct spin structures are predicted for both alpha-MnS and
beta-MnS.
Our calculated lattice constants are accurate to ~2%.
The rocksalt structure is lowest in energy, in agreement with
experiment, when correlation effects are taken into account.
We can examine the electronic and magnetic structures in more detail by looking at:
The density of states - effectively the orbital ordering.
Charge density difference plots. These are obtained by subtracting the
free ion electron densities from the total charge density and tell us how free
ions are perturbed in the solid.
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