New Expression of the Chemical Bond in Perovskite-Type Oxides
A new expression for the chemical bond in perovskite-type oxides is proposed based on the atomization energy concept. The atomization energies, Eo for oxygen atom and EM for metal atom in each oxide are evaluated theoretically using the energy density analysis of the total energy, and the 9EO vs. 9EM diagram called atomization energy diagram, is constructed. Every oxide can be located on the atomization energy diagram, although there are significant differences in the nature of the chemical bond among the oxides.
Young Won Chang, Nack J. Kim and Chong Soo Lee
Y. Shinzato et al., "New Expression of the Chemical Bond in Perovskite-Type Oxides", Materials Science Forum, Vols. 561-565, pp. 1823-1826, 2007