Setting the oxidation and spin states of an atom

[Ben B.]

I'm trying to study the effects of changes in the oxidation and spin states of a specific iron atom in a device on conductivity. How can I control an atom's oxidation and spin states in VNL?

[zh]

The oxidation state of atom cannot be specified because the possible charge distribution around atom in a system will be determined self-consistently in the ATK-DFT. The spin state of atom can specified by calling "InitialSpin(scaled_spins)".

 

[Ben B.]

Thanks for the quick reply; that makes sense.

How can I output the calculated oxidation and spin states to the log file?

[zh]

You may do the Mulliken population analysis to to  obtain the charge (up-spin and down-spin) of each atom. Then you can roughly estimate the oxidation state and spin state.

[Ben B.]

Thank you for your help!