Convergence of density and hybrid functional defect calculations for compound semiconductors
Citation:
Peng, H., Scanlon, D.O., Stevanovic, V., Vidal, J., Watson, G.W., Lany, S., Convergence of density and hybrid functional defect calculations for compound semiconductors, Physical Review B - Condensed Matter and Materials Physics, 88, 11, 2013, art. no. 115201Download Item:
PhysRevB.88.115201(1).pdf (Published (publisher's copy)) 369.6Kb
Abstract:
Recent revisions of defect formation energy calculations based on bandgap corrected hybrid functionals have raised concerns about the validity of earlier results based on standard density functionals and about the reliability of the theoretical prediction of electrical properties in semiconductor materials in general. We show here that a close agreement between the two types of functionals can be achieved by determining appropriate values for the electronic and atomic reference energies, thereby mitigating uncertainties associated with the choice of the underlying functional.
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http://people.tcd.ie/watsongDescription:
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Author: WATSON, GRAEME
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Physical Review B - Condensed Matter and Materials Physics88
11
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http://dx.doi.org/10.1103/PhysRevB.88.115201Licences: