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Volumn 86, Issue 23, 2012, Pages

Cu dimer formation mechanism on the ZnO(101̄0) surface

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EID: 84871075767     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.235302     Document Type: Article
Times cited : (13)

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    • The quoted band gap for the PBE0 functional is for the lattice parameters obtained with PBE. A PBE0-optimized structure gives a band gap of 3.26 eV, which is sufficiently similar to the value obtained with the PBE cell parameters for our purposes.
    • The quoted band gap for the PBE0 functional is for the lattice parameters obtained with PBE. A PBE0-optimized structure gives a band gap of 3.26 eV, which is sufficiently similar to the value obtained with the PBE cell parameters for our purposes.
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    • Using the PBE calculated structures rather than the PBE0 ones gives an error smaller than 0.05 eV, according to test calculations.
    • Using the PBE calculated structures rather than the PBE0 ones gives an error smaller than 0.05 eV, according to test calculations.
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