Quasiparticle self-consistent GW calculation of the work functions of Al(111), Al(100), and Al(110)

Phys. Rev. B 81, 205436 – Published 25 May 2010
Sergey V. Faleev, Oleg N. Mryasov, and Thomas R. Mattsson


Modifications to the quasiparticle self-consistent GW (QSGW) method needed to correctly describe metal/vacuum interfaces and other systems having extended regions with small electron density are identified and implemented. The method’s accuracy is investigated by calculating work functions for the Al(111), Al(100), and Al(110) surfaces. We find that the results for work function do not depend on the density functional theory functional employed to calculate the starting Hamiltonian and that QSGW yield results in quantitative agreement with data from ultrahigh vacuum experiments.

DOI: http://dx.doi.org/10.1103/PhysRevB.81.205436

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  • Received 22 September 2009
  • Revised 29 April 2010
  • Published 25 May 2010

© 2010 The American Physical Society

Authors & Affiliations

Sergey V. Faleev1,*, Oleg N. Mryasov1,2, and Thomas R. Mattsson3

  • 1MINT Center, University of Alabama, P.O. Box 870209, Tuscaloosa, Alabama 35487, USA
  • 2Physics and Astronomy, University of Alabama, Tuscaloosa, Alabama 35487, USA
  • 3HEDP Theory, Sandia National Laboratories, MS 1189, Albuquerque, New Mexico 87185, USA

  • *sfaleev@mint.ua.edu

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