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Volumn 90, Issue 7, 2014, Pages

Multi-intermediate-band character of Ti-substituted CuGaS2: Implications for photovoltaic applications

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EID: 84940318629     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.90.075154     Document Type: Article
Times cited : (25)

References (41)
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    • For the 16-atom and 64-atom systems, 4 × 4 × 2 and 2 × 2 × 2 sets of Monkhorst-Pack (Equation presented) points were chosen, respectively. We use the well-converged energy cutoff of 400 eV in these calculations.
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    • The different configurations in each class are symmetrically equivalent, with the exception of the 2Ti-L class, in which there are two highly similar groups with the relative distance of (Equation presented) and (Equation presented) Å. We assume these two cases have sufficiently similar electronic structure so that only one of them is considered.
    • The different configurations in each class are symmetrically equivalent, with the exception of the 2Ti-L class, in which there are two highly similar groups with the relative distance of (Equation presented) and (Equation presented) Å. We assume these two cases have sufficiently similar electronic structure so that only one of them is considered.
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