Charge Density in C, Si, and Ge
(Please click on any figure to see a full-size version.)
Figure 1:
Bonding charge density of Si (charge density of solid Si
minus overlapping atomic charge density of Si). The blue isosurface
indicates the surface of zero bonding charge density.
This figure indicates that charge is
depeleted from interstital and deposited on the bond. Figure rendered using
IBM data explorer.
Figure 2:
Bonding charge density of Si in the [011] plane. Figure
rendered using IBM data explorer RubberSheet module.
Figure 3:
Comparison of the LAPW calculated static valence charge
density of Si with Deutsch's fit to the measured data of Cummings
and Hart. The contour step is 0.05e/Angstrom^2. Squares denote
atomic positions.
From Lu, Zunger, and Deutsch, PRB 47, 9385 (1993).
Figure 4:
LAPW calculated static total deformation charge densities
(solid minus atomic densities)
for diamond, Si, and Ge. Note that the bond charge is elongated parallel
to the bond direction in diamond while in Si and Ge it is perpendicular to
the bond direction.
From Lu, Zunger, and Deutsch, PRB 47, 9385 (1993).
Selected References
-
Z.W. Lu, A. Zunger, and M. Deutsch, "The Electronic
Charge Distribution in Diamonds, Silicon and Germanium,
Phys. Rev. B. 47, 9385-9410 (1993)
-
Z. W. Lu and A. Zunger, "The Electronic Charge
Distribution in Crystalline Silicon: Comparison of
Ab-Initio Theory and Experiment," Acta. Cryst.
A. 48, 545-554 (1992).
-
Z. W. Lu, A. Zunger, and M. Deutsch, "Electron
distribution in Germanium, Phys. Rev. B 52, 11904 (1995).
For more references on this topic, please see the
publications database.
Back to
Solid State Theory Home Page
