All-Electron Self-Consistent GW Approximation: Application to Si, MnO, and NiO

Sergey V. Faleev, Mark van Schilfgaarde, and Takao Kotani
Phys. Rev. Lett. 93, 126406 – Published 17 September 2004

Abstract

We present a new kind of self-consistent GW approximation based on the all-electron, full-potential linear muffin-tin orbital method. By iterating the eigenfunctions of the GW Hamiltonian, self-consistency in both the charge density and the quasiparticle spectrum is achieved. We explain why this form of self-consistency should be preferred to the conventional one. Some results for Si (a representative semiconductor) are presented. Finally we consider many details in the electronic structure of the antiferromagnetic insulators MnO and NiO. Excellent agreement with experiment is shown for many properties, suggesting that a Landau quasiparticle (energy band) picture provides a reasonable description of electronic structure even in these correlated materials.

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  • Received 18 October 2003

DOI:https://doi.org/10.1103/PhysRevLett.93.126406

©2004 American Physical Society

Authors & Affiliations

Sergey V. Faleev1, Mark van Schilfgaarde2, and Takao Kotani3

  • 1Sandia National Laboratories, Livermore, California 94551, USA
  • 2Arizona State University, Tempe, Arizona, 85284, USA
  • 3Department of Physics, Osaka University, Toyonaka 560, Japan

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Issue

Vol. 93, Iss. 12 — 17 September 2004

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