The electronic structure of oxide perovskites and related materials

The purpose of the study was to gain insight into how the electronic charge density distribution (measured or calculated) relates to the spectacular range of macroscopic properties associated with the distortion, but not destruction, of the distinctive perovskite crystal structure. This report on the study in terms of two paradigms: In discourse, the chemical bond is taken to be that concept about which, in Roald Hoffman’s words, “Chemists have built up a great deal of understanding, in the intuitive language of simple covalent or ionic bonding, of the structure of solids .... ” [1]; but the theoretical calculations and conclusions have been been in terms of the precisely defined quantum mechanical observable bond path.