Oxidation number

Bader charge density analysis

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jmw
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Oxidation number

Post by jmw » Wed Mar 06, 2019 12:41 pm

Hello,

Would it be physically suitable to use bader charge without core charge from vasp as an approximation on oxidation states? As far as I understood, without the core charges the bader charges are a measurement where the valence electrons are distributed, what exactly is the concept of oxidation numbers. On the systems I am working on, the numbers fits this assumption. But I am still unsure, if this is a more or less general mechanism or just some random match.

graeme
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Re: Oxidation number

Post by graeme » Wed Mar 06, 2019 3:35 pm

The Bader partitioning should be done using the total charge density. There are many cases where it will fail completely if the partitioning is done on the valence charge density. In terms of charge states, it is best to integrate the valence charge within the Bader volumes. In general, the Bader charges will be lower in magnitude than the formal oxidation states.

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