A three-dimensional tight-binding model for trans-polyacetylene

Abstract

We develop a three-dimensional (3-D) generalization of the one-dimensional (1-D), tight-binding Su-Schrieffer-Heeger (SSH) model for trans-(CH) x . Importantly, the model faithfully reflects the 3-D character of the band-edges state as found in ab initio Local-Density, Approximation (LDA) calculations but remains simple enough to be analytically solvable for the dimerized ground state. We examine the density of states and the optical absorption predicted within this model, paying special attention to the roles of the transverse coupling and the polarization of the probing field.