Abstract
To obtain the properties of the conduction band valley in silicon thin films from information on the bulk, we calculate the band energy derivatives by the density functional k • p perturbation theory [C. J. Pickard and M. C. Payne, Phys. Rev. B 62, 4383 (2000)]. It is demonstrated that the derivatives obtained by the k.p method through direct integration of the matrix elements agree well with those obtained by numerical differentiation up to the fourth order both for the norm-conserved and ultrasoft pseudopotentials. The effective mass and displacement of the conduction band bottom in thin films, which determines effective mass anomalies in the confined system, are qualitatively well predicted by the combination of the effective mass theory and the bulk band derivatives.
Original language | English |
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Pages (from-to) | 2559-2566 |
Number of pages | 8 |
Journal | Journal of Computational and Theoretical Nanoscience |
Volume | 6 |
Issue number | 12 |
DOIs | |
Publication status | Published - 2009 Dec 1 |
Keywords
- Density functional theory
- Effective mass
- K·p
- Perturbation
- Thin films
ASJC Scopus subject areas
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics
- Computational Mathematics
- Electrical and Electronic Engineering