The dynamics of Li-intercaled FePS3 has been studied by means of a force constant model generated by a set of short-range two-body potentials, as already done for the pure material (see the preceding paper). The intercalated phases have been investigated for the three stoichiometric cornpositions Li(0.5)FePS3, LiFePS3, and Li(1.5)FePS3, with the aim of analyzing the evolution of the hostlattice normal modes as a function of the concentration, and finding the dispersion of the new phonon branches induced by lithium. The force constants are fitted to the infrared data and the phonon dispersion curves are calculated along the symmetry directions of the Brillouin zone.
Bernasconi, M., Benedek, G., Miglio, L. (1988). LATTICE-DYNAMICS OF LITHIUM INTERCALATED FEPS3 COMPOUNDS. PHYSICAL REVIEW. B, CONDENSED MATTER, 38(17), 12100-12104 [10.1103/PhysRevB.38.12100].
LATTICE-DYNAMICS OF LITHIUM INTERCALATED FEPS3 COMPOUNDS
BERNASCONI, MARCO;BENEDEK, GIORGIO;MIGLIO, LEONIDA
1988
Abstract
The dynamics of Li-intercaled FePS3 has been studied by means of a force constant model generated by a set of short-range two-body potentials, as already done for the pure material (see the preceding paper). The intercalated phases have been investigated for the three stoichiometric cornpositions Li(0.5)FePS3, LiFePS3, and Li(1.5)FePS3, with the aim of analyzing the evolution of the hostlattice normal modes as a function of the concentration, and finding the dispersion of the new phonon branches induced by lithium. The force constants are fitted to the infrared data and the phonon dispersion curves are calculated along the symmetry directions of the Brillouin zone.
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