In order to interpret the Raman and infrared spectra and to understand the effects induced by Li intercalation, we have developed a dynamical model for MPX3(M = Fe, Mn; X = Se, S) based on two-body forces and phenomenological potentials between the atoms. Due to the fairly covalent character of these compounds, we have considered only short range force constants and neglected Coulomb interaction. Starting from a satisfactory fitting of the q = 0 Raman- and infrared-active frequencies all over the energy range, we predict the dispersion relation of phonons along the symmetry directions
Benedek, G., Marra, G., Miglio, L., Scagliotti, M., Jouanne, M. (1988). Lattice-dynamics of layered crystals in the class MPX3 (M = FE, MN - X = SE, S). PHYSICA SCRIPTA, 37(5), 759-761 [10.1088/0031-8949/37/5/016].
Lattice-dynamics of layered crystals in the class MPX3 (M = FE, MN - X = SE, S)
BENEDEK, GIORGIO;MIGLIO, LEONIDA;
1988
Abstract
In order to interpret the Raman and infrared spectra and to understand the effects induced by Li intercalation, we have developed a dynamical model for MPX3(M = Fe, Mn; X = Se, S) based on two-body forces and phenomenological potentials between the atoms. Due to the fairly covalent character of these compounds, we have considered only short range force constants and neglected Coulomb interaction. Starting from a satisfactory fitting of the q = 0 Raman- and infrared-active frequencies all over the energy range, we predict the dispersion relation of phonons along the symmetry directions
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