A theoretical study of erbium in GaN

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

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)512-515
Number of pages4
JournalPhysica B: Condensed Matter
Publication statusPublished - 1 Apr 2006


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


Dive into the research topics of 'A theoretical study of erbium in GaN'. Together they form a unique fingerprint.

Cite this