Session W46: Compound Semiconductor Defects and Dopants

2:30 PM–5:06 PM, Thursday, March 16, 2006
Baltimore Convention Center - 349

Sponsoring Unit: FIAP
Chair: H. T. Johnson, University of Illinois, Champagne

Abstract ID: BAPS.2006.MAR.W46.1

Abstract: W46.00001 : Silicon-interstitials-based Benchmarking of DFT Exchange-correlation Potentials

2:30 PM–2:42 PM

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Authors:

  K. P. Driver
  W. D. Parker
  R. G. Hennig
  J. W. Wilkins
    (Ohio State U.)

  C. J. Umrigar
    (Cornell U.)

  R. Martin
  E. Batista
  B. Uberuaga
    (LANL)

  J. Heyd
  G. Scuseria
    (Rice U.)

Diffusion Monte Carlo (DMC) benchmarks DFT functionals: LDA, GGA, and HSE [1]. Extensive DFT studies on single-, di-, and tri-interstitials [2] provide stable structures and converged energies. For single-interstitial formation energies, our DMC results confirm earlier work [3], with 1.5 and 1.0 eV underpredictions for LDA and GGA, respectively. We continue to observe this trend in most di- and tri-interstitials. Additionally, we find HSE reproduces DMC results for single-interstitals. Preliminary analysis indicates that large LDA and GGA discrepancies with DMC occur for highly distorted defect configurations. \begin{itemize} \item[{[1]}] J.~Heyd \emph{et al.}, J.Chem.Phys. \textbf{118}, 8207 (2003). \item[{[2]}] D.~A.~Richie \emph{et al.}, Phys. Rev. Lett. \textbf{92}, 45501 (2004). \item[{[3]}] W.~-K.~Leung \emph{et al.}, Phys. Rev. Lett. \textbf{83}, 2351 (1999). \end{itemize}

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.W46.1