Real-space first-principles electronic structure of edge dislocations: NiAl

O. Yu Kontsevoi, O. N. Mryasov, Yu N. Gornostyrev, Arthur J Freeman, M. I. Katsnelson, A. V. Trefilov

Research output: Contribution to journalArticle

9 Citations (Scopus)


The electronic structure of the 〈100〉{010} edge dislocation in NiAl has been calculated using the real-space tight-binding linear muffin-tin orbital recursion method with a self-consistent treatment of electron density redistribution effects in the dislocation core. We demonstrate that quasilocalized states may exist in this metallic system as a result of specific lattice distortions in the dislocation core with 'broken bonds'.

Original languageEnglish
Pages (from-to)427-433
Number of pages7
JournalPhilosophical Magazine Letters
Issue number5
Publication statusPublished - 1998


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Kontsevoi, O. Y., Mryasov, O. N., Gornostyrev, Y. N., Freeman, A. J., Katsnelson, M. I., & Trefilov, A. V. (1998). Real-space first-principles electronic structure of edge dislocations: NiAl. Philosophical Magazine Letters, 78(5), 427-433.