Mg_2SiO_4
PHONON
J.Lazewski, P.T.Jochym, K.Parlinski and P.Piekarz,
Lattice dynamics of Mg_2SiO_4
J.Mol.Struc. 596, 3 (2001).
Crystal: Magnesium orthosilicate, Gamma spinel, Mg_2SiO_4
Software: Ab initio VASP ver. 4.3.3.
Space group: cubic, Fd-3m (Z=1)
Lattice constants: a=8.1385 angst.
Supercell: 1x1x1.
Pseudopotentials: ultrasoft of Vanderbilt.
k-points: 2x2x2.
phase transition.
Phonon dispersion relations of magnesium orthosilicate Mg_2SiO_4:
Heat capacity of Mg_2SiO_4 at constant volume compared with experimental data [1].
Lower three curves are the contributions from Mg (diamonds), Si(circles)
and O (triangles) sublattices:
[1] H.Watanabe, Thermodynamical properties of syntetic high pressure
compounds relevant to the Earth's mantle. Eds. S.Akimoto and M.H.Manghanani,
pp.441-464, Tokyo 1982.
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