Local crystal stability evaluation by using average electronproton binding energy

In this work we introduce a new approach, which clearly takes into account the thermodynamic non-equivalence of structural positions of mobile atoms in the lattice. This approach may be implemented in the framework of the proposed here approach based on analysis of reduced binding energy Ebin. In this case it is suggested that different positions of crystal lattice atoms located in the centers of coordination polyhedra are characterized by certain values of reduced binding energy. In terms of the assumed approximation, it is suggested that in order to analyze atomic chemical bonding it is necessary to involve positive charges of atom nuclei in the general system with electrons forming a pseudoadiabatic medium Hartree field in this way. As a result, if electrical neutrality of a material retains in the whole, all electrons except the i-th electron whose interactions are examined will make up for the positive charge of the cluster atom nuclei. The above mentioned procedure was used for the understanding of nature of high temperature superconductivity and electronic state of metal atoms in the active site of hemoglobin