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

Nilay İnoğlu, John R. Kitchin
  • Molecular Simulation, June 2010, Taylor & Francis
  • DOI: 10.1080/08927022.2010.481794

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.

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.

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The following have contributed to this page: Professor John R Kitchin