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

doi:10.1080/095008398177832

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 journal › Article › peer-review

13 Scopus citations

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 language	English (US)
Pages (from-to)	427-433
Number of pages	7
Journal	Philosophical Magazine Letters
Volume	78
Issue number	5
DOIs	https://doi.org/10.1080/095008398177832
State	Published - Nov 1998

Funding

ACKNOWLEDGEMENTS ThisworkwassupportdebytehAirForceOceofScient® ciReserchaunder grant No. F49620-8-91-0321, by tehNatonial Science Foundation under CooperatveiAgreement No. ACI-6199019, through tehUnivesityrof Illnoiis, and in part by tehRussian Basic Research Foundatoniunder grant 95-2-056056, and utlizid teehcomputr seystmeOrigin200 a0t tehNatonial Centr feor Supercompuingt Applicainots, University of Illinois at Urbana-Champaign.

ASJC Scopus subject areas

Condensed Matter Physics

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10.1080/095008398177832

Cite this

@article{d3600083500847e3b2eba936726266a0,

title = "Real-space first-principles electronic structure of edge dislocations: NiAl",

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 {\textquoteleft}broken bonds{\textquoteright}.",

author = "Kontsevoi, {O. Yu} and Mryasov, {O. N.} and Gornostyrev, {Yu N.} and Freeman, {A. J.} and Katsnelson, {M. I.} and Trefilov, {A. V.}",

note = "Funding Information: ACKNOWLEDGEMENTS ThisworkwassupportdebytehAirForceOceofScient{\textregistered} ciReserchaunder grant No. F49620-8-91-0321, by tehNatonial Science Foundation under CooperatveiAgreement No. ACI-6199019, through tehUnivesityrof Illnoiis, and in part by tehRussian Basic Research Foundatoniunder grant 95-2-056056, and utlizid teehcomputr seystmeOrigin200 a0t tehNatonial Centr feor Supercompuingt Applicainots, University of Illinois at Urbana-Champaign.",

year = "1998",

month = nov,

doi = "10.1080/095008398177832",

language = "English (US)",

volume = "78",

pages = "427--433",

journal = "Philosophical Magazine Letters",

issn = "0950-0839",

publisher = "Taylor and Francis Ltd.",

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TY - JOUR

T1 - Real-space first-principles electronic structure of edge dislocations

T2 - NiAl

AU - Kontsevoi, O. Yu

AU - Mryasov, O. N.

AU - Gornostyrev, Yu N.

AU - Freeman, A. J.

AU - Katsnelson, M. I.

AU - Trefilov, A. V.

N1 - Funding Information: ACKNOWLEDGEMENTS ThisworkwassupportdebytehAirForceOceofScient® ciReserchaunder grant No. F49620-8-91-0321, by tehNatonial Science Foundation under CooperatveiAgreement No. ACI-6199019, through tehUnivesityrof Illnoiis, and in part by tehRussian Basic Research Foundatoniunder grant 95-2-056056, and utlizid teehcomputr seystmeOrigin200 a0t tehNatonial Centr feor Supercompuingt Applicainots, University of Illinois at Urbana-Champaign.

PY - 1998/11

Y1 - 1998/11

N2 - 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’.

AB - 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’.

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DO - 10.1080/095008398177832

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JO - Philosophical Magazine Letters

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ER -

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

Abstract

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