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Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

Authors

  • M. De La Pierre,

    Corresponding author
    1. Dipartimento di Chimica IFM, Universitá di Torino and NIS -Nanostructured Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy
    • Dipartimento di Chimica IFM, Universitá di Torino and NIS -Nanostructured Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy
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  • R. Orlando,

    1. Dipartimento di Scienze e Tecnologie Avanzate, Universitá del Piemonte Orientale, Via Bellini 25/G, 15100 Alessandria, Italy
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  • L. Maschio,

    1. Dipartimento di Chimica IFM, Universitá di Torino and NIS -Nanostructured Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy
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  • K. Doll,

    1. Max-Planck-Institut für Festkörperforschung, Heisenbergstraβ e 1, D-70569 Stuttgart, Germany
    2. Institut für Mathematische Physik, TU Braunschweig, Mendelssohnstraβ e 3, D-38106 Braunschweig, Germany
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  • P. Ugliengo,

    1. Dipartimento di Chimica IFM, Universitá di Torino and NIS -Nanostructured Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy
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  • R. Dovesi

    1. Dipartimento di Chimica IFM, Universitá di Torino and NIS -Nanostructured Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy
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Abstract

The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in describing the infrared spectrum of forsterite, a crystalline periodic system with orthorhombic unit cell (28 atoms in the primitive cell, Pbmn space group), is investigated by using the periodic ab initio CRYSTAL09 code and an all-electron Gaussian-type basis set. The transverse optical (TO) branches of the 35 IR active modes are evaluated at the equilibrium geometry together with the oscillator strengths and the high-frequency dielectric tensor ϵ. These quantities are essential to compute the dielectric function ϵ(ν), and then the reflectance spectrum R(ν), which is compared with experiment. It turns out that hybrid functionals perform better than LDA and GGA, in general; that B3LYP overperforms WC1LYP and, in turn, PBE0; that PBESOL is better than PBE; that LDA is the worst performing functional among the six under study. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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