QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ben B. on June 17, 2013, 23:39

Title: Setting the oxidation and spin states of an atom
Post by: Ben B. on June 17, 2013, 23:39

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?

Title: Re: Setting the oxidation and spin states of an atom
Post by: zh on June 18, 2013, 02:32

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)".

 

Title: Re: Setting the oxidation and spin states of an atom
Post by: Ben B. on June 18, 2013, 16:16

Thanks for the quick reply; that makes sense.

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

Title: Re: Setting the oxidation and spin states of an atom
Post by: zh on June 19, 2013, 01:29

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.

Title: Re: Setting the oxidation and spin states of an atom
Post by: Ben B. on June 19, 2013, 15:41

Thank you for your help!