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Pseudopotential Theory and the Problem of Covalent Bonding. I. General Theory of Covalent Charge
Author(s) -
Krasko G. L.,
Makhnovetskii A. B.
Publication year - 1977
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220800238
Subject(s) - covalent bond , brillouin zone , pseudopotential , charge density , lattice (music) , condensed matter physics , charge (physics) , diamond , ion , chemistry , molecular physics , materials science , quantum mechanics , physics , acoustics , organic chemistry
A theory of covalent bonding is developed, based on the Brillouin‐Wigner perturbation theory. The covalency (multi‐ion interaction) effects are shown to be associated with the existence of a so‐called “covalent charge distribution” ϱ cov (g). The latter arises as a result of “coherent” electronic scattering on some Bragg planes. A procedure is suggested of sorting out “the main” terms of the Brillouin‐Wigner series and selfconsistent determination of the covalent charge Fourier‐transforms ϱcov(g), playing the fundamental role in the theory. As an example ϱ cov (g) is found for the diamond lattice. Concrete calculations of ϱ cov (g) and crystal lattice stability for Si, Ge, and α‐Sn will be presented in part II of the paper.