Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

David J. Singh
Phys. Rev. B 82, 205102 – Published 2 November 2010

Abstract

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and insulating systems, relative to calculations with standard generalized gradient approximations, although this is not always by the same mechanism as other approaches such as the quasiparticle GW method. In ZnO the valence bands are narrowed and the band gap is increased to a value in much better agreement with experiment. The Znd states do not move to higher binding energy as they do in local-density approximation+U calculations. The functional is effective for systems with hydride anions, where correcting self-interaction errors in the 1s state is important. Similarly, it correctly opens semiconducting gaps in the alkaline-earth hexaborides. It correctly stabilizes an antiferromagnetic insulating ground state for the undoped cuprate parent CaCuO2, but seriously degrades the agreement with experiment for ferromagnetic Gd relative to the standard local-spin-density approximation and generalized gradient approximations. This is due to positioning of the minority-spin 4f states at too low an energy. Conversely, the position of the La4f conduction bands of La2O3 is in reasonable accord with experiment as it is with standard functionals. The functional narrows the Fed bands of the parent compound LaFeAsO of the iron high-temperature superconductors while maintaining the high Fe spectral weight near the Fermi energy.

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  • Received 7 September 2010

DOI:https://doi.org/10.1103/PhysRevB.82.205102

©2010 American Physical Society

Authors & Affiliations

David J. Singh

  • Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA

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Issue

Vol. 82, Iss. 20 — 15 November 2010

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