Embedding on to a one-dimensional crystal
Computational Physics
2010-03-12 v1 Other Condensed Matter
Abstract
A simple expression is derived for the band structure of a one-dimensional periodic potential in terms of two solutions of the Schroedinger equation within the unit cell, one with a zero-derivative boundary condition on the left-hand end of the cell and the other with zero derivative on the right-hand end. From this starting point, a new expression is derived for the embedding potential - this can be added to the Hamiltonian for the surface region of a crystal to replace the semi-infinite substrate, in a one-dimensional approximation. The results are demonstrated in calculations of the band structure and embedding potential for Al in the [001] direction, and the surface electronic structure of the Al(001) surface.
Cite
@article{arxiv.1003.2282,
title = {Embedding on to a one-dimensional crystal},
author = {J. E. Inglesfield},
journal= {arXiv preprint arXiv:1003.2282},
year = {2010}
}
Comments
15 pages, 5 figures