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

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

Ref.: Phys. Rev. B 89, 064305 (2014)

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 ve 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 nd 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 -quartz. For the vibrational and thermodynamical properties, LDA performs surprisingly very good. In the majority of the test cases, it outperforms PBE signi cantly 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).

Citations: 124 (Google scholar)

DOI: 10.1103/PhysRevB.89.064305

URL: arxiv.org

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Bibtex:

@article{He_2014,
	doi = {10.1103/physrevb.89.064305},
	url = {https://doi.org/10.1103%2Fphysrevb.89.064305},
	year = 2014,
	month = {feb},
	publisher = {American Physical Society ({APS})},
	volume = {89},
	number = {6},
	author = {Lianhua He and Fang Liu and Geoffroy Hautier and Micael J. T. Oliveira and Miguel A. L. Marques and Fernando D. Vila and J. J. Rehr and G.-M. Rignanese and Aihui Zhou},
	title = {Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations},
	journal = {Physical Review B}
}