PSEUDO-BAND THEORY WITH ONE-TO-ONE CORRESPONDING CRYSTAL ORBITAL TRANSFORMATION

A novel band calculation method has been developed. The theory aims at not only determining band index uniquely but also giving a new insigh t into electronic properties such as electron transport by introducing the new criterion with the isomorphic equivalency of the COs along th e k-space. The criterion is a new development of the well-known Amos-H all corresponding orbital method. The band index can be determined uni quely and the electronic properties such as the electron transport in terms of the transition process of the occupation number on the transf ormed COs which are constructed to have isomorphic equivalency in the first Brillouin zone can be described. The theory has been, as a demon stration, applied to model linear hydrocarbon chains and trans-polyace tylene (t-PA). The results are in agreement with experimental ones, an d give more detailed and direct information about electronic propertie s such as the electron transport in terms of the transition process of the occupation number along the k-space. The occupation number can be a systematic guideline in estimating and analyzing electronic propert ies such as electron transport.