New solid-state table: estimating d-band characteristics for transition metal atoms

What is it about?

We know the properties of transition metal d-bands determine a lot of their chemical properties. Typically expensive DFT calculations are used to predict the d-band properties. This paper shows how you can use simple analytical formulas to predict the d-band properties based on the atomic geometry of the material you are interested in.

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Why is it important?

DFT calculations are expensive, and it could take weeks to use DFT to screen a lot of potential candidates. With this work, it can be done in minutes, even using tools like Excel.