Quasiparticle energy bands of NiO in the GW approximation

Je-Luen Li, G.-M. Rignanese, and Steven G. Louie
Phys. Rev. B 71, 193102 – Published 26 May 2005

Abstract

We present a first-principles study of the quasiparticle excitations spectrum of NiO. The calculations are performed using the spin-polarized GW approximation in a plane-wave basis set with ab initio pseudopotentials. We find a feature in the band structure which can explain both an absorption edge of 3.1 eV in optical measurements and an energy gap of 4.3 eV found in XPS/BIS measurements. The calculated quasiparticle density of states shows that the oxygen 2p peaks overlap with the satellite structure at 8eV below the Fermi level. Finally, we discuss the difference between this work and two previous quasiparticle energy calculations.

  • Figure
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  • Received 10 March 2005

DOI:https://doi.org/10.1103/PhysRevB.71.193102

©2005 American Physical Society

Authors & Affiliations

Je-Luen Li, G.-M. Rignanese*, and Steven G. Louie

  • Department of Physics, University of California at Berkeley, Berkeley, California 94720 and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

  • *Present address: Université Catholique de Louvain, Unité de Physico-Chimie et de Physique des Matériaux, Place Croix du Sud, 1, B-1348 Louvain-la-Neuve, Belgium

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Issue

Vol. 71, Iss. 19 — 15 May 2005

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