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Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

He, Lianhua ; Liu, Fang ; Hautier, Geoffroy ; Oliveira, Micael J. T. ; Marques, Miguel A. L. ; Vila, Fernando D. ; Rehr, J. J. ; Rignanese, G.-M. ; Zhou, Aihui

Physical review. B, Condensed matter and materials physics, 2014-02, Vol.89 (6), Article 064305 [Periódico revisado por pares]

American Physical Society

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  • Título:
    Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
  • Autor: He, Lianhua ; Liu, Fang ; Hautier, Geoffroy ; Oliveira, Micael J. T. ; Marques, Miguel A. L. ; Vila, Fernando D. ; Rehr, J. J. ; Rignanese, G.-M. ; Zhou, Aihui
  • Assuntos: Approximation ; Chemical Sciences ; Condensed matter ; Density ; Dielectric constant ; Dielectric properties ; Engineering Sciences ; Functionals ; Mathematical analysis ; Perturbation theory ; Physics ; Semiconductors
  • É parte de: Physical review. B, Condensed matter and materials physics, 2014-02, Vol.89 (6), Article 064305
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We consider five generalized-gradient approximation (GGA) functionals (PBE, PBEsol, WC, AM05, and HTBS) as well as the local density approximation (LDA) functional. We investigate a wide variety of materials including a semiconductor (silicon), a metal (copper), and various insulators (SiO sub(3) alpha -quartz and stishovite, ZrSiO sub(4) zircon, and MgO periclase). For the structural properties, we find that PBEsol and WC are the closest to the experiments and AM05 performs only slightly worse. All three functionals actually improve over LDA and PBE in contrast with HTBS, which is shown to fail dramatically for alpha -quartz. For the vibrational and thermodynamical properties, LDA performs surprisingly very well. In the majority of the test cases, it outperforms PBE significantly and also the WC, PBEsol and AM05 functionals though by a smaller margin (and to the detriment of structural parameters). On the other hand, HTBS performs also poorly for vibrational quantities. For the dielectric properties, none of the functionals can be put forward. They all (i) fail to reproduce the electronic dielectric constant due to the well-known band gap problem and (ii) tend to overestimate the oscillator strengths (and hence the static dielectric constant).
  • Editor: American Physical Society
  • Idioma: Inglês
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