Аннотация
The mathematical basis of calculations of energy bands in periodic
lattices using the Green's function method is presented and the method's
usefulness discussed. The original formulation of the method by Kohn
and Rostoker is modified to achieve more efficient and accurate evaluation
of "structure constants" using symmetry considerations and the full
Ewald summation procedure. Formulas are derived giving the wave function
both inside and outside the sphere inscribed in the unit cell. The
method is demonstrated with the 3-dimensional Mathieu potential.
Convergence is found to be very rapid both in this test case and
in practical calculations on metals, and accurate energies and wave
functions can be obtained without elaborate calculation even at points
of low symmetry within the Brillouin zone.
Пользователи данного ресурса
Пожалуйста,
войдите в систему, чтобы принять участие в дискуссии (добавить собственные рецензию, или комментарий)