English

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.

Keywords

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

R2 v1 2026-06-21T14:56:35.061Z