New Expression of the Chemical Bond in Perovskite-Type Oxides


Article Preview

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.



Materials Science Forum (Volumes 561-565)

Main Theme:

Edited by:

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

Online since:

October 2007




[1] R. S. Mulliken: J. Chem. Phys. Vol. 23 (1955), p.1833.

[2] Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba and H. Nakai: J. alloys comp. (2007), in press.

[3] H. Nakai: Chem. Phys. Lett. Vol. 363 (2002), p.73.

[4] J. P. Perdew, K. Burke and Y. Wang: Phys. Rev. B Vol. 41 (1970), p.7892.

[5] V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatsukaya and R. H. Nodes: Int. J. Quant. Chem. Vol. 77 (2000), p.895.

[6] D. Vanderbilt: Phys. Rev. B Vol. 41 (1990), p.7892.

[7] J. C. Slater: Phys. Rev. Vol. 81 (1951), p.385.

[8] A. D. Becke: Phys. Rev. A. Vol. 38 (1988), p.3098.

[9] S. H. Vosco, L. Wilk and M. Nusair: Can. J. Phys. Vol. 58 (1980), p.1200.

[10] C. Lee, W. Yang and R. G. Parr: Phys. Rev. B. 37 (1988), p.785.

[11] H. Nakai, Y. Kurabayashi, M. Katouda and T. Atsumi: Chem. Phys. Lett. Vol. 438, (2007), p.132.

[12] W. Kohn and L. J. Sham: Phys. Rev. Vol. 140, (1965), p. A1133.

[13] Y. Fukai: The Metal-hydrogen system, (Springer-Verlag, 1994).

[14] R. C. Weast, M. J. Astle and W. H. Beyer: CRC Handbook of Chemistry and Physics: A Ready-reference Book of Chemical and Physical Data (84th ed. ), (CRC Press, 2003).