2010/09/09 by David J. Singh · 389 citations
Chemistry · Materials Science · Physics and Astronomy · #Antiferromagnetism #Atomic physics #Band gap #Chemistry #Condensed matter physics #Cuprate #Density functional theory #Electron #Electronic structure #Fermi level #Ferromagnetism #Ground state #Hybrid functional #Iron-based superconductors research #Local-density approximation #Magnetic and transport properties of perovskites and related materials #Materials science #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Quasiparticle #Superconductivity #Valence (chemistry) #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.82.205102
published in Physical Review B 82(20) (American Physical Society)
arxiv created 2010/09/09 · openalex publication_date 2010/11/02 · arxiv updated 2010/11/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 Zn d 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 La 4f conduction bands of La2O3 is in reasonable accord with experiment as it is with standard functionals. The functional narrows the Fe d bands of the parent compound LaFeAsO of the iron high-temperature superconductors while maintaining the high Fe spectral weight near the Fermi energy.