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 |
|---|---|
| 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 |
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Keywords
- Density functional theory
- Effective mass
- K·p
- Perturbation
- Thin films
ASJC Scopus subject areas
- Condensed Matter Physics
- Electrical and Electronic Engineering
- Materials Science(all)
- Computational Mathematics
- Chemistry(all)
Cite this
Qualitative prediction of conduction band valley profile in silicon thin films from bulk properties by density functional k · p perturbation theory. / Yamauchi, Jun.
In: Journal of Computational and Theoretical Nanoscience, Vol. 6, No. 12, 12.2009, p. 2559-2566.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Qualitative prediction of conduction band valley profile in silicon thin films from bulk properties by density functional k · p perturbation theory
AU - Yamauchi, Jun
PY - 2009/12
Y1 - 2009/12
N2 - 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.
AB - 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.
KW - Density functional theory
KW - Effective mass
KW - K·p
KW - Perturbation
KW - Thin films
UR - http://www.scopus.com/inward/record.url?scp=76749148603&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=76749148603&partnerID=8YFLogxK
U2 - 10.1166/jctn.2009.1315
DO - 10.1166/jctn.2009.1315
M3 - Article
AN - SCOPUS:76749148603
VL - 6
SP - 2559
EP - 2566
JO - Journal of Computational and Theoretical Nanoscience
JF - Journal of Computational and Theoretical Nanoscience
SN - 1546-1955
IS - 12
ER -