Electronic properties, chemical bonding, and lattice dynamics of semiconductors.

A practical theory is presented for deriving structural properties of a crystalline semiconductor directly from its electronic qualities. Method is demonstrated by application to representative distortions of bulk Si. It is thus shown how a unified treatment of electronic and morphological structure provides a quantitative understanding of the concerted action of ion-ion, ion-electron, and electron-electron terms, both harmonic and anharmonic. Theory moves along in close contact to experiment as manifested by charge densities, optical, statis, and lattice dynamical quantities. Relation of method to semiempirical schemes is discussed which appear especially suited for more general systems like surfaces. [ABSTRACT FROM AUTHOR]