Similarities and differences in the construction of dispersion laws for charge carriers in semiconductor crystals and adiabatic potentials in molecules

S. A. Bercha, V. M. Rizak

Published 2014-07-09Version 1

Using the group theory and the method of invariants, it is shown how the vibronic potential can be written in a matrix form and the corresponding adiabatic potentials can be found. The molecule having $D_{3d}$ symmetry is considered herein as an example. The symmetries of normal vibrations active in Jahn-Teller's effect were defined. $E-E$ vibronic interaction was considered to obtain vibronic potential energy in a matrix form and thus the adiabatic potential. Significant differences are shown in the construction of a secular matrix $D(\vec{k})$ for defining a dispersion law for charge carriers in the crystals and the matrix of vibronic potential energy, which depends on the normal coordinates of normal vibrations active in Jahn-Teller's effect. Dispersion law of charge carriers in the vicinity of $\Gamma$ point of Brillouin zone of the crystal with $D_{3d}^2$ symmetry was considered as an example.