Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond

Randolph Q. Hood, P. R. C. Kent, R. J. Needs, and P. R. Briddon
Phys. Rev. Lett. 91, 076403 – Published 15 August 2003

Abstract

Fixed-node diffusion quantum Monte Carlo (DMC) calculations of the ground and excited state energetics of the neutral vacancy defect in diamond are reported. The multiplet structure of the defect is modeled using guiding wave functions of the Slater-Jastrow type with symmetrized multideterminant Slater parts. For the ground state we obtain the E1 state in agreement with experiment. The calculated energy of the lowest dipole allowed transition is consistent with the experimentally observed GR1 band, which has long been identified with the neutral vacancy in diamond, although no previous first-principles ab initio calculation of this transition exists. The calculated multiplet splitting of over 2 eV indicates the importance of a proper treatment of electron exchange and correlation in this system. DMC calculations of the formation and migration energy of the vacancy defect are presented.

  • Figure
  • Received 15 October 2002

DOI:https://doi.org/10.1103/PhysRevLett.91.076403

©2003 American Physical Society

Authors & Affiliations

Randolph Q. Hood

  • Lawrence Livermore National Laboratory, Livermore, California 94550, USA

P. R. C. Kent* and R. J. Needs

  • Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE, United Kingdom

P. R. Briddon

  • Department of Physics, The University of Newcastle upon Tyne, Newcastle upon Tyne NE1 7RU, United Kingdom

  • *Present address: University of Cincinnati, Cincinnati, Ohio 45221, USA.

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Issue

Vol. 91, Iss. 7 — 15 August 2003

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