Electron localization on dislocations in metals: Real-space first-principles calculations

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

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The electronic structure of different types of dislocations in B2 intermetallic NiA1 and bcc transition metals was investigated using the first-principles real space tight-binding linear-muffin-tin-orbital recursion method. An unusual localization of electronic states inside the valence band is observed in the cores of 〈100〉{010} and 〈100〉{011} edge dislocations but not in 〈111〉{011} edge dislocations. The nature of these localized electronic states and mechanisms for their appearance are analyzed. We show that conditions of electron localization are (i) a decrease of the number of nearest neighbors ("broken bonds") around the central atom of the dislocation core, (ii) a specific local symmetry of the atomic arrangement in the region of the dislocation core, and (iii) the contribution of d states to the formation of these interatomic bonds. We illustrate our conclusions by demonstrating that electron localization also occurs in 〈100〉{010} edge dislocations in bcc metals W, Fe, and Ni. In contrast to semiconductors, the electron localization in metals takes place on bonding orbitals, and will therefore have a significant impact on dislocation energetics and chemical bonding. We suggest that localized electronic states can give a significant contribution to impurity-dislocation interactions in NiA1 and other B2 intermetallics such as CoTi, CoHf, and CoZr.

Original languageEnglish
Article number134103
Pages (from-to)1341031-13410312
Number of pages12069282
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
Publication statusPublished - Oct 1 2001


ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Kontsevoi, O. Y., Gomostyrev, Y. N., Mryasov, O. N., Freeman, A. J., Katsnelson, M. I., & Trefilov, A. V. (2001). Electron localization on dislocations in metals: Real-space first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 64(13), 1341031-13410312. [134103].