Effective bond-orbital method tested on an exactly solvable model
F.B. Pedersen; G.T. Einevoll; P.C. Hemmer ,
Institutt for Fysikk, Norges Teknisk Høgskole,
Universitetet i Trondheim, 7034 Trondheim, Norway
Physical Review B 45, 11949-11959 (1992)
Abstract
The effective bond-orbital method (EBOM) is a computationally
advantageous method, compared with multiband effective-mass
methods, in situations with a degenerate band structure. We show,
through comparisons with exact model calculations on superlattices,
quantum wells and localized potentials, that EBOM gives results
of accuracy comparable with effective-mass theory.
In EBOM there is no clear prescription how one should relate the
interaction between two bond orbitals on each side of an interface
to the interactions within the two materials on each side.
The present study indicates
that one should take the interface interaction as the
geometric average of the two bulk values, not the arithmetic average
that has been used so far.