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

Abstract : 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 (SiO2 α-quartz and stishovite, ZrSiO4 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 α-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).
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Submitted on : Thursday, October 10, 2019 - 2:44:26 PM
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L. H. He, F. Liu, G. Hautier, M. J. T. Oliveira, Miguel A. L. Marques, et al.. Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations. Physical Review B: Condensed Matter and Materials Physics, American Physical Society, 2014, 89 (6), pp.064305. ⟨10.1103/PhysRevB.89.064305⟩. ⟨hal-02310834⟩

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