Qualitative prediction of conduction band valley profile in silicon thin films from bulk properties by density functional k · p perturbation theory

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)2559-2566
Number of pages8
JournalJournal of Computational and Theoretical Nanoscience
Volume6
Issue number12
DOIs
Publication statusPublished - 2009 Dec

Fingerprint

Silicon
Conduction bands
Density Functional
Conduction
Perturbation Theory
valleys
Effective Mass
Thin Films
conduction bands
perturbation theory
Derivatives
Thin films
Prediction
silicon
thin films
profiles
predictions
Derivative
numerical differentiation
norms

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

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title = "Qualitative prediction of conduction band valley profile in silicon thin films from bulk properties by density functional k · p perturbation theory",
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.",
keywords = "Density functional theory, Effective mass, K·p, Perturbation, Thin films",
author = "Jun Yamauchi",
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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.

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