Journal
PHYSICAL REVIEW B
Volume 93, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.165206
Keywords
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Funding
- Bundesministerium fur Bildung und Forschung [03X0512G]
- UCSB Solid State Lighting and Energy Center
- National Science Foundation (NSF) [DMR-1434854]
- Center for Low Energy Systems Technology (LEAST), SRC STARnet Centers
- MARCO
- DARPA
- NSF [ACI-1053575]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1434854] Funding Source: National Science Foundation
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Point-defect formation energies calculated within the framework of density functional theory often depend on the choice of the exchange and correlation (xc) functional. We show that variations between the local density approximation (LDA), generalized gradient approximation (GGA), and hybrid functionals mainly arise from differences in the position of the bulk valence-band maximum, as well as in the reference energies for the chemical potential obtained with distinct xc functionals. We demonstrate for point defects relevant for p-type GaN that these differences can be accounted for by corrections, reducing the maximum disagreement between the different functionals from more than 2 eV to below 0.2 eV. Our correction scheme should be useful for performing high-throughput calculations in cases where full hybrid functional calculations are prohibitively expensive.
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