MgSiO_3

PHONON

K.Parlinski and Y.Kawazoe,
Ab initio study of phonons and structural stability of the perovskite-type MgSiO_3.
European Phys.J B 16, 49 (2000).

Crystal: Magnesium silicate MgSiO_3
Software: VASP ver. 4.3.3
Space group: orthorhombic, Pmnb (Z=4)
Lattice constants: a=6.8062, b=4.8751, c=4.7093 angst.
Supercell: 1 x sqrt(2) x sqrt(2).
Pseudopotentials: ultrasoft of Vanderbilt.
k-points: 2x2x2.

Phonon dispersion relations of magnesium silicate MgSiO_3 in Pbnm perovskite-type phase:

Phonon Dispersion Curves of MgSiO_3 in Pmnb

Partial and total phonon density of states of magnesium silicate MgSiO_3 in Pbnm perovskite-type phase:

Phonon Density of States of MgSiO_3 in Pmnb

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