Structural and electronic properties of bulk ZnSe

A. Continenza, S. Massidda, Arthur J Freeman

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Results of a highly precise all-electron total-energy calculation of the equilibrium lattice constant, bulk modulus, cohesive energy, band structure, pressure dependence of the gap, density of states, and charge density are presented for ZnSe. The calculation is performed within the local-density approximation using the all-electron full-potential linear-augmented-plane-wave (FLAPW) method. The results obtained are compared with other calculations and with the experimental data available for the structural properties and from photoemission spectra measurements; good agreement with these experiments is found. In particular, the study of the direct band gap as a function of the pressure shows that it does not transform into an indirect band gap and, moreover, that the correct behavior is predicted.

Original languageEnglish
Pages (from-to)12996-13001
Number of pages6
JournalPhysical Review B
Volume38
Issue number18
DOIs
Publication statusPublished - 1988

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Electronic properties
Structural properties
Band structure
Energy gap
electronics
Local density approximation
Electrons
Photoemission
Charge density
bulk modulus
pressure dependence
Lattice constants
energy bands
plane waves
electrons
photoelectric emission
Elastic moduli
approximation
Experiments
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural and electronic properties of bulk ZnSe. / Continenza, A.; Massidda, S.; Freeman, Arthur J.

In: Physical Review B, Vol. 38, No. 18, 1988, p. 12996-13001.

Research output: Contribution to journalArticle

Continenza, A. ; Massidda, S. ; Freeman, Arthur J. / Structural and electronic properties of bulk ZnSe. In: Physical Review B. 1988 ; Vol. 38, No. 18. pp. 12996-13001.
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