Authors
Enrique R Batista, Jochen Heyd, Richard G Hennig, Blas P Uberuaga, Richard L Martin, Gustavo E Scuseria, CJ Umrigar, John W Wilkins
Publication date
2006/9/15
Journal
Physical Review B—Condensed Matter and Materials Physics
Volume
74
Issue
12
Pages
121102
Publisher
American Physical Society
Description
Nearly quantitative agreement between density functional theory (DFT) and diffusion Monte Carlo (DMC) calculations is shown for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof (HSE) screened-exchange hybrid functional. The HSE functional enables accurate computations on complex systems, such as defects, where traditional DFT may be inadequate and DMC calculation computationally unfeasible. The screened-exchange hybrid functional retains the benefits of earlier hybrid functionals in terms of treating strongly correlated insulators but unlike them it can be applied to metallic phases. This study concentrates on the DFT energetic predictions of point defects in silicon and on phase energy differences between the diamond and metallic -tin phases.
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