Ab initio pseudopotential calculations of electronic structure of off-stoichiometric ZnO

H. Q. Ni, Y. F. Lu, Z. M. Ren

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

We have investigated the electronic structure and valence electron density distribution of ideal-stoichiometric and off-stoichiometric ZnO. The ab initio pseudopotential calculation is carried out in the framework of the density function theory within the local density approximation. In calculating the Zn pseudopotential, the errors, particularly those of elements that have 3d electrons, introduced by the frozen-core approximation and linearizing the exchange-correlation potential, were corrected. The electronic structures of ideal-stoichiometric and off-stoichiometric ZnO shows a trend of increasing conductivity introduced by excess Zn, which is consistent with the experimental results. The calculated valence electron density distribution reveals the strong ionic characteristic Zn-O bond in ideal-stoichiometric and off-stoichiometric ZnO.

Original languageEnglish (US)
Pages (from-to)4103-4108
Number of pages6
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume40
Issue number6 A
StatePublished - Jun 1 2001
Externally publishedYes

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Electronic density of states
pseudopotentials
Electronic structure
density distribution
electronic structure
valence
Local density approximation
approximation
Probability density function
trends
conductivity
Electrons
electrons

Keywords

  • Electronic structure
  • Pseudopotential
  • Zinc oxide

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

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N2 - We have investigated the electronic structure and valence electron density distribution of ideal-stoichiometric and off-stoichiometric ZnO. The ab initio pseudopotential calculation is carried out in the framework of the density function theory within the local density approximation. In calculating the Zn pseudopotential, the errors, particularly those of elements that have 3d electrons, introduced by the frozen-core approximation and linearizing the exchange-correlation potential, were corrected. The electronic structures of ideal-stoichiometric and off-stoichiometric ZnO shows a trend of increasing conductivity introduced by excess Zn, which is consistent with the experimental results. The calculated valence electron density distribution reveals the strong ionic characteristic Zn-O bond in ideal-stoichiometric and off-stoichiometric ZnO.

AB - We have investigated the electronic structure and valence electron density distribution of ideal-stoichiometric and off-stoichiometric ZnO. The ab initio pseudopotential calculation is carried out in the framework of the density function theory within the local density approximation. In calculating the Zn pseudopotential, the errors, particularly those of elements that have 3d electrons, introduced by the frozen-core approximation and linearizing the exchange-correlation potential, were corrected. The electronic structures of ideal-stoichiometric and off-stoichiometric ZnO shows a trend of increasing conductivity introduced by excess Zn, which is consistent with the experimental results. The calculated valence electron density distribution reveals the strong ionic characteristic Zn-O bond in ideal-stoichiometric and off-stoichiometric ZnO.

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