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

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

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


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 (US)
Pages (from-to)427-433
Number of pages7
JournalPhilosophical Magazine Letters
Issue number5
StatePublished - Nov 1998

ASJC Scopus subject areas

  • Condensed Matter Physics


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