Ab initio lattice dynamics calculation of vibrational density of states and Raman active modes of the olivine mineral Ni2SiO4

We present results of ab initio lattice dynamics calculations for the olivine mineral Ni2SiO4 using first-principles improved approaches within the Kohn-Sham formulation of density functional theory. Dispersion relationships, vibrational density of states and Raman shifts have been evaluated using t...

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Veröffentlicht in:	Journal of physics. Condensed matter 2008-07, Vol.20 (28), p.285203-285203(7)
Hauptverfasser:	Zbiri, Mohamed, Fennell, Tom, Taylor, Jon W, Enderle, Mechthild, Lau, Garret C, Cava, Robert J, Johnson, Mark R
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Lattice dynamics Phonon states and bands, normal modes, and phonon dispersion Phonons and vibrations in crystal lattices Physics
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