REAL-SPACE FIRST-PRINCIPLES ELECTRONIC-STRUCTURE OF EDGE DISLOCATIONS- NIAL

Authors
KONTSEVOI OY MRYASOV ON GORNOSTYREV YN FREEMAN AJ KATSNELSON MI TREFILOV AV
Citation
Oy. Kontsevoi et al., REAL-SPACE FIRST-PRINCIPLES ELECTRONIC-STRUCTURE OF EDGE DISLOCATIONS- NIAL, Philosophical magazine letters (Print), 78(5), 1998, pp. 427-433
Citations number
21
Categorie Soggetti
Physics, Condensed Matter
Journal title
Philosophical magazine letters (Print) → ACNP
ISSN journal
09500839
Volume
78
Issue
5
Year of publication
1998
Pages
427 - 433
Database
ISI
SICI code
0950-0839(1998)78:5<427:RFEOED>2.0.ZU;2-H
Abstract
The electronic structure of the [100]{010} edge dislocation in NiAl ha s 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 demonstrat e that quasilocalized states may exist in this metallic system as a re sult of specific lattice distortions in the dislocation core with 'bro ken bonds'.