negative d-band center

Vasp transition state theory tools

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negative d-band center

Post by mmg016 »

Dear all,

I am calculating the d-band center using the ''' script.
For instance, I know that the surface atoms 2, 3, 8 are involved in the bonding of my adsorbate. Thus, I am interested in calculating the d-band center for these thee atoms.

Therefore, 2 3 8
No energy range specified, integration will cover the whole range.
When no band is selected, will analyze d band

Total States: 522.33112951
Average Energy (band center): -1.34832093505096
Standard Deviation: 1.88582610701162

I am getting a negative d-band center of -1.348. What does a negative d-band-center signify physically?

Thank you for your insights.

Best regards,
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Re: negative d-band center

Post by graeme »

This means that the d-band center is below the Fermi level.
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