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Author Topic: Setting the oxidation and spin states of an atom  (Read 3396 times)

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Offline Ben B.

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Setting the oxidation and spin states of an atom
« 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?
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Offline zh

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Re: Setting the oxidation and spin states of an atom
« Reply #1 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)".

 
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Offline Ben B.

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Re: Setting the oxidation and spin states of an atom
« Reply #2 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?
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Offline zh

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Re: Setting the oxidation and spin states of an atom
« Reply #3 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.
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Offline Ben B.

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Re: Setting the oxidation and spin states of an atom
« Reply #4 on: June 19, 2013, 15:41 »
Thank you for your help!
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