Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO

O. Bengone, M. Alouani, P. Blöchl, and J. Hugel
Phys. Rev. B 62, 16392 – Published 15 December 2000
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Abstract

The so-called local-density approximation (LDA) plus the multiorbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method, and then used to compute the insulating antiferromagnetic ground state of NiO and its optical properties. The electronic and optical properties have been investigated as a function of the Coulomb repulsion parameter U. We find that the value obtained from constrained LDA (U=8 eV) is not the best possible choice, whereas an intermediate value (U=5 eV) reproduces the experimental magnetic moment and optical properties satisfactorily. At intermediate U, the nature of the band gap is a mixture of charge transfer and Mott-Hubbard type, and becomes almost purely of the charge-transfer type at higher values of U. This is due to the enhancement of the oxygen 2p states near the top of the valence states with increasing U value.

  • Received 20 January 2000

DOI:https://doi.org/10.1103/PhysRevB.62.16392

©2000 American Physical Society

Authors & Affiliations

O. Bengone1,2, M. Alouani1, P. Blöchl3, and J. Hugel2

  • 1Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), 23 rue du Loess, F-67037 Strasbourg Cedex, France
  • 2Univesité de Metz, IPC-LPLI Groupe de Structure Electronique des Milieux Denses, 1 bd Arago, F-57078 Metz Cedex 3, France
  • 3IBM Research, Zurich Research Laboratory, CH-8803 Rüschlikon, Switzerland

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Vol. 62, Iss. 24 — 15 December 2000

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