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Volumn 80, Issue 11, 2009, Pages

Electronic structure of amorphous indium oxide transparent conductors

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EID: 70350586459     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.115215     Document Type: Article
Times cited : (52)

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    • Using projector-augmented wave (PAW) core potentials instead of ultrasoft pseudopotentials together with a larger plane-wave cutoff of 400 eV results in a calculated direct band gap of 0.95 eV. By using the local density approximation (LDA) with PAW potentials instead of the GGA functional, the band gap is further raised to 1.17 eV in good agreement with the results of Refs. (1.10 and 1.12 eV, respectively). All band gaps were calculated for a unit cell that is fully relaxed at the respective level of theory.
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