Single-crystal infrared reflectivity of pure Mg2SiO2forsterite and (Mg0.86,Fe0.14)2SiO4olivine
โ Scribed by Bruno Reynard
- Publisher
- Springer-Verlag
- Year
- 1991
- Tongue
- English
- Weight
- 646 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0342-1791
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Single crystals of five wadsleyite compositions, /?-(Mg,Fe)2SiO4 with Fe/(Fe+Mg)=0.00, 0.08, 0.16, 0.25 and 0.40, have been synthesized at high temperature and pressure in a uniaxial, split-sphere apparatus. Crystal structures of these samples, determined by x-ray diffraction techniques, reveal that
## 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