materialscloud:2018.0022/v1

Atomic structures of semiconductor surfaces

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: wei.chen@epfl.ch , alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:2018.0022/v1 [version v1]

Publication date: Dec 10, 2018

How to cite this record

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

Description

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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Files

File name Size Description
surfaces.tar.gz
MD5md5:ebe61f6518350bfa7859b030d72d485b
3.0 KiB The archive contains the Quantum ESPRESSO inputs for the seven semiconductor surfaces.

License

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

Keywords

semiconductor surface ionization potential

Version history:

2018.0022/v1 (version v1) [This version] Dec 10, 2018 DOI10.24435/materialscloud:2018.0022/v1