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Atomic charges in Mg2SiO4 (Forsterite), fitted to thermoelastic and structural properties

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 97 KB
Volume: 43
Category: Article
ISSN: 0038-1098
DOI: 10.1016/0038-1098(82)90791-8

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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