X-Ray Scattering Factors of Crystalline Silicon and Germanium from a Bond Charge Model

Journal Of Physics And Chemistry Of Solids 49, 1013 - 1017 (1988)

X-Ray Scattering Factors of Crystalline Silicon and Germanium from a Bond Charge Model

L.C. Balbás, A. Rubio, J.A. Alonso, N.H. March, G. Borstel

The X-ray scattering factors of crystalline silicon and germanium at normal pressure have been calculated by representing the charge in one chemical bond as a model of three spherical blobs of charge centered at the bond center and at the two atoms forming the bond respectively. These spherical-blob charge densities are calculated by a fit to an LCAO description of the covalent bond based on atomic sp3 hybrid orbitals. The results of this model agree well with the experimental scattering factors and with theoretical scattering factors derived from band-approaches. The effect of exchange and correlation on the scattering factors has been carefully analyzed within the context of this model. Specifically, we present results based on input atomic wave functions obtained from self-consistent (a) Hartree-Fock, (b) local-density, and (c) non-local approaches to exchange-correlation effects.

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http://dx.doi.org/10.1016/0022-3697(88)90147-3

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