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Updated: Oct 18, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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vdW-DF-ahcx: a range-separated van der Waals density functional hybrid

Vivekanand Shukla1, Yang Jiao1, Carl M Frostenson1

  • 1Microtechnology and Nanoscience-MC2, Chalmers University of Technology, SE-41296 Gothenburg, Sweden.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|September 29, 2021
PubMed
Summary

A new range-separated hybrid functional, vdW-DF-ahcx, is introduced for improved descriptions of materials. This method accurately characterizes bulk properties and noble-metal surface interactions, including CO adsorption.

Keywords:
bulk testingdensity functional theorymolecular benchmarksnoble-metal adsorptionrange-separated hybridvan der WaalsvdW-DF method

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