Atomic structures of semiconductor surfaces

Authors: Wei Chen1*, Alfredo Pasquarello1*

  1. Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • Corresponding authors emails:,

DOI10.24435/materialscloud:2018.0022/v1 (version v1, submitted on 10 December 2018)

How to cite this entry

Wei Chen, Alfredo Pasquarello, Atomic structures of semiconductor surfaces, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2018.0022/v1.


This entry includes the surface structures of some prototypical semiconductors obtained via structural optimizations using the PBE density functional. The structures were initially used for benchmarking ionization potentials calculated with hybrid density functionals and GW approximation.

Seven semiconductor surfaces are provided in the form of Quantum ESPRESSO input: Si(111), C(111), GaAs(110), GaP(110), ZnSe(110), ZnO(10-10), and TiO2(110).

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File name Size Description
MD5MD5: ebe61f6518350bfa7859b030d72d485b
3.0 KiB The archive contains the Quantum ESPRESSO inputs for the seven semiconductor surfaces.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference
W. Chen, A. Pasquarello, Phys. Rev. B 90, 165133 (2014) doi:10.1103/PhysRevB.90.165133


semiconductor surface ionization potential

Version history

10 December 2018 [This version]