A theoretical study of erbium in GaN

B. Hourahine, S. Sanna, B. Aradi, C. Kohler, Th. Frauenheim

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Electroluminescence from rare earth-doped nitride semiconductors shows promise for a variety of applications since strong room temperature luminescence can be observed in these materials for a variety of lanthanide dopants.

Modelling of the microscopic structure and properties of the defects involved in the luminescence presents a substantial challenge to current theoretical methods. While it is possible to investigate issues of defect stability using pseudopotential-based approaches, which avoid the problems of modelling strongly correlated f-electron systems, this cannot address luminescence from these centres. Explicitly treating 4f electrons is beyond the reach of the usual mean-field methods normally employed in density-functional theory.

In an attempt to improve the theoretical description of these systems while extending the size of models used, we present the results using density-functional -based tight-binding calculations on the properties of erbium in wurtzite GaN. Both substitutional defects and complexes with nitrogen vacancies are considered. We account for strong correlation of the 4f shell using a variant of the LDA+ U method. (c) 2005 Elsevier B.V. All rights reserved.

LanguageEnglish
Pages512-515
Number of pages4
JournalPhysica B: Condensed Matter
Volume376-377
DOIs
Publication statusPublished - 1 Apr 2006

Fingerprint

Erbium
erbium
Luminescence
luminescence
Defects
defects
Lanthanoid Series Elements
Electrons
Electroluminescence
Rare earth elements
Nitrides
wurtzite
electroluminescence
Rare earths
pseudopotentials
Vacancies
Density functional theory
nitrides
electrons
Nitrogen

Keywords

  • GaN
  • erbium
  • theory
  • TB-Doped GaN
  • ER
  • films
  • EU
  • MBE

Cite this

Hourahine, B., Sanna, S., Aradi, B., Kohler, C., & Frauenheim, T. (2006). A theoretical study of erbium in GaN. Physica B: Condensed Matter, 376-377, 512-515. https://doi.org/10.1016/j.physb.2005.12.130
Hourahine, B. ; Sanna, S. ; Aradi, B. ; Kohler, C. ; Frauenheim, Th. . / A theoretical study of erbium in GaN. In: Physica B: Condensed Matter. 2006 ; Vol. 376-377. pp. 512-515.
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Hourahine, B, Sanna, S, Aradi, B, Kohler, C & Frauenheim, T 2006, 'A theoretical study of erbium in GaN' Physica B: Condensed Matter, vol. 376-377, pp. 512-515. https://doi.org/10.1016/j.physb.2005.12.130

A theoretical study of erbium in GaN. / Hourahine, B.; Sanna, S.; Aradi, B.; Kohler, C.; Frauenheim, Th. .

In: Physica B: Condensed Matter, Vol. 376-377, 01.04.2006, p. 512-515.

Research output: Contribution to journalArticle

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AU - Hourahine, B.

AU - Sanna, S.

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N2 - Electroluminescence from rare earth-doped nitride semiconductors shows promise for a variety of applications since strong room temperature luminescence can be observed in these materials for a variety of lanthanide dopants.Modelling of the microscopic structure and properties of the defects involved in the luminescence presents a substantial challenge to current theoretical methods. While it is possible to investigate issues of defect stability using pseudopotential-based approaches, which avoid the problems of modelling strongly correlated f-electron systems, this cannot address luminescence from these centres. Explicitly treating 4f electrons is beyond the reach of the usual mean-field methods normally employed in density-functional theory.In an attempt to improve the theoretical description of these systems while extending the size of models used, we present the results using density-functional -based tight-binding calculations on the properties of erbium in wurtzite GaN. Both substitutional defects and complexes with nitrogen vacancies are considered. We account for strong correlation of the 4f shell using a variant of the LDA+ U method. (c) 2005 Elsevier B.V. All rights reserved.

AB - Electroluminescence from rare earth-doped nitride semiconductors shows promise for a variety of applications since strong room temperature luminescence can be observed in these materials for a variety of lanthanide dopants.Modelling of the microscopic structure and properties of the defects involved in the luminescence presents a substantial challenge to current theoretical methods. While it is possible to investigate issues of defect stability using pseudopotential-based approaches, which avoid the problems of modelling strongly correlated f-electron systems, this cannot address luminescence from these centres. Explicitly treating 4f electrons is beyond the reach of the usual mean-field methods normally employed in density-functional theory.In an attempt to improve the theoretical description of these systems while extending the size of models used, we present the results using density-functional -based tight-binding calculations on the properties of erbium in wurtzite GaN. Both substitutional defects and complexes with nitrogen vacancies are considered. We account for strong correlation of the 4f shell using a variant of the LDA+ U method. (c) 2005 Elsevier B.V. All rights reserved.

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