Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 32, Issue 9, Pages 1775-1784Publisher
WILEY-BLACKWELL
DOI: 10.1002/jcc.21750
Keywords
ab initio; simulation; density functional theory; CRYSTAL code; olivine forsterite; vibrational properties; dielectric properties; IR frequencies; reflectance spectrum
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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 is an element of(infinity). These quantities are essential to compute the dielectric function is an element of (nu), and then the reflectance spectrum R(nu), 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. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1775-1784, 2011
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