The structures of binary compounds. II. Theory of the pd-bonded AB compounds

Abstract

For pt.I see ibid., vol.19, p.285 (1986). The relative stability of the seven most common crystal structures of the pd-bonded AB compounds is examined within a tight-binding model which allows the influence of atomic size, p and d energy level separation, and band filling to be studied directly. The simple theory, which neglects the valence s electrons, accounts qualitatively for the observed domains of NaCl, CsCl, NiAs, MnP and boride stability, only the narrow FeSi domain remaining unaccounted for.