materialscloud:2018.0022/v1
Published December 10, 2018 | Version v1
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Atomic structures of semiconductor surfaces

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  • 1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

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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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References

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