Electronic structure of the Zr-He system

Oxana Valerievna Lopatina, Yury Mikhaylovich Koroteev, I. P. Chernov

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3 Citations (Scopus)

Abstract

Ab initio calculations of the electronic structure of hexagonal close-packed and face-centered cubic zirconium with the impurity of helium atoms of about 6 at % have been performed. It has been established that the presence of helium significantly changes the electronic structure of zirconium and leads to a considerable redistribution of its electron density. Calculated values of chemical shifts of the core states of Zr atoms due to the presence of helium atoms in its lattice have been discussed.

Original languageEnglish
Pages (from-to)1009-1017
Number of pages9
JournalPhysics of the Solid State
Volume56
Issue number5
DOIs
Publication statusPublished - 1 Jan 2014

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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