Comment on “Taming multiple valency with density functionals: A case study of defective ceria”

Georg Kresse, Peter Blaha, Juarez L. F. Da Silva, and M. Veronica Ganduglia-Pirovano
Phys. Rev. B 72, 237101 – Published 23 December 2005

Abstract

We show that two all-electron methods, the full-potential linearized augmented wave method and the projector augmented wave method, yield a metallic groundstate for Ce2O3, as opposed to the experimentally observed insulating groundstate. This is in contrast to previous pseudopotential calculations [Phys. Rev. B 71, 041102(R) (2005)], which suffered from an erroneous overestimation of the spin-enhancement factor and a resulting overestimation of the exchange splitting.

  • Figure
  • Received 6 June 2005

DOI:https://doi.org/10.1103/PhysRevB.72.237101

©2005 American Physical Society

Authors & Affiliations

Georg Kresse

  • Institut für Materialphysik, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria

Peter Blaha

  • Institut für Materialchemie, Technische Universität Wien, Getreidemarkt 9, A-1060 Wien, Austria

Juarez L. F. Da Silva and M. Veronica Ganduglia-Pirovano

  • Humboldt-Universität zu Berlin, Institut für Chemie, Unter den Linden 6, D-10099 Berlin, Germany

Comments & Replies

Reply to “Comment on ‘Taming multiple valency with density functionals: A case study of defective ceria' ”

Stefano Fabris, Stefano de Gironcoli, Stefano Baroni, Gianpaolo Vicario, and Gabriele Balducci
Phys. Rev. B 72, 237102 (2005)

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Original Article

Taming multiple valency with density functionals: A case study of defective ceria

Stefano Fabris, Stefano de Gironcoli, Stefano Baroni, Gianpaolo Vicario, and Gabriele Balducci
Phys. Rev. B 71, 041102(R) (2005)

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Issue

Vol. 72, Iss. 23 — 15 December 2005

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