Local crystal stability evaluation by using average electronproton binding energy

Abstract

In this work we introduce a new approach, which clearly takes into account thethermodynamic non-equivalence of structural positions of mobile atoms in the lattice. Thisapproach may be implemented in the framework of the proposed here approach based onanalysis of reduced binding energy Ebin. In this case it is suggested that different positions ofcrystal lattice atoms located in the centers of coordination polyhedra are characterized bycertain values of reduced binding energy. In terms of the assumed approximation, it issuggested that in order to analyze atomic chemical bonding it is necessary to involve positivecharges of atom nuclei in the general system with electrons forming a pseudoadiabatic mediumHartree 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 thepositive charge of the cluster atom nuclei.The above mentioned procedure was used for the understanding of nature of high temperaturesuperconductivity and electronic state of metal atoms in the active site of hemoglobin.