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)

Abstract

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
Volume78
Issue number5
Publication statusPublished - 1998

Fingerprint

Edge dislocations
Tin
edge dislocations
Electronic structure
Carrier concentration
electronic structure
tin
orbitals

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.

Real-space first-principles electronic structure of edge dislocations : NiAl. / Kontsevoi, O. Yu; Mryasov, O. N.; Gornostyrev, Yu N.; Freeman, Arthur J; Katsnelson, M. I.; Trefilov, A. V.

In: Philosophical Magazine Letters, Vol. 78, No. 5, 1998, p. 427-433.

Research output: Contribution to journalArticle

Kontsevoi, OY, Mryasov, ON, Gornostyrev, YN, Freeman, AJ, Katsnelson, MI & Trefilov, AV 1998, 'Real-space first-principles electronic structure of edge dislocations: NiAl', Philosophical Magazine Letters, vol. 78, no. 5, pp. 427-433.
Kontsevoi OY, Mryasov ON, Gornostyrev YN, Freeman AJ, Katsnelson MI, Trefilov AV. Real-space first-principles electronic structure of edge dislocations: NiAl. Philosophical Magazine Letters. 1998;78(5):427-433.
Kontsevoi, O. Yu ; Mryasov, O. N. ; Gornostyrev, Yu N. ; Freeman, Arthur J ; Katsnelson, M. I. ; Trefilov, A. V. / Real-space first-principles electronic structure of edge dislocations : NiAl. In: Philosophical Magazine Letters. 1998 ; Vol. 78, No. 5. pp. 427-433.
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