1,327 research outputs found
Precise Tight-binding Description of the Band Structure of MgB2
We present a careful recasting of first-principles band structure
calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB
results almost exactly reproduce our full potential linearized augmented plane
wave results for the energy bands, the densities of states and the total
energies. Our procedure generates transferable Slater-Koster parameters which
should be useful for other studies of this important material.Comment: REVTEX, 2 Encapsulated PostScript Figure
Tight-binding study of structure and vibrations of amorphous silicon
We present a tight-binding calculation that, for the first time, accurately
describes the structural, vibrational and elastic properties of amorphous
silicon. We compute the interatomic force constants and find an unphysical
feature of the Stillinger-Weber empirical potential that correlates with a much
noted error in the radial distribution function associated with that potential.
We also find that the intrinsic first peak of the radial distribution function
is asymmetric, contrary to usual assumptions made in the analysis of
diffraction data. We use our results for the normal mode frequencies and
polarization vectors to obtain the zero-point broadening effect on the radial
distribution function, enabling us to directly compare theory and a high
resolution x-ray diffraction experiment
Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond
We use a tight-binding total energy method, with parameters determined from a
fit to first-principles calculations, to examine the newly discovered gamma
phase of titanium. Our parameters were adjusted to accurately describe the
alpha Ti-omega Ti phase transition, which is misplaced by density functional
calculations. We find a transition from omega Ti to gamma Ti at 102 GPa, in
good agreement with the experimental value of 116 GPa. Our results suggest that
current density functional calculations will not reproduce the omega Ti-gamma
Ti phase transition, but will instead predict a transition from omega Ti to the
bcc beta Ti phase.Comment: 3 encapsulated Postscript figures, submitted to Phyical Review
Letter
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