Abstract: A new approach to the constructing of the modelHamiltonian within the framework of the generaltight-binding formalism is proposed. Considerablesimplification of the conventional procedure of matrixelement determination is achieved taking advantages ofthe group theory. It is shown, that the overlapping ofwave functions centered on the neighboring latticesites in arbitrary low-symmetric lattice may be countedup through the coupling integrals between atom-likestates, as though these atoms should be placed at thesame distance along the z-axis. It is pointed out, thatthe self- consistent ab-initio calculation scheme basedon the general assumptions of the tight-binding modelappears to be possible. !7
展开▼
