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

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

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 i...

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Bibliographic Details
Main Authors: De La Pierre, Marco, Orlando, R., Maschio, L., Doll, K., Ugliengo, P., Dovesi, R.
Format: Journal Article
Published: Wiley 2011
Subjects:
reflectance spectrum
dielectric properties
density functional theory
vibrational properties
olivine forsterite
ab initio
IR frequencies
simulation
CRYSTAL code
Online Access:http://hdl.handle.net/20.500.11937/17596

Internet

http://hdl.handle.net/20.500.11937/17596

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