1. Theory- ZnSb & ZnAs. Subtracted charge density pictures.
Electron poor materials research group
Group meeting Dec 16, 2010
Theory- ZnSb & ZnAs. Subtracted charge density pictures.
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2. Procedure A static run is calculated for the solid compound.
Then for each atom in the compound an individual static run is done on that atom within the same lattice as the compound.
The individual charge densities are subtracted from that of the compound and the resultant charge density is shown.
A positive charge density means the compound has more charge than individual atom charge densities and a negative charge density means the opposite.

3. ZnSb: 0.5e/Å3
This is in the plane of the 3 atoms

4. ZnSb: 0.5e/Å3

5. ZnSb: 0.5e/Å3

6. ZnAs: 0.55e/Å3

7. ZnAs: 0.55e/Å3

8. ZnAs: 0.55e/Å3