Features of Valence Electron Density Distribution in Zr–H and Zr–He

Oksana V. Lopatina; Leonid A. Svyatkin; Yury M. Koroteev; Ivan P. Chernov

doi:10.4028/www.scientific.net/AMR.1084.241

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1084Features of Valence Electron Density Distribution...

Features of Valence Electron Density Distribution in Zr–H and Zr–He

Abstract:

Ab initio calculations of electronic structures of Zr–H and Zr–He systems have been done. The influence of hydrogen or helium impurities on the electron density distribution of the host metal has been considered. Extremely inhomogeneous redistribution of the metal valence charge density within the first coordination sphere of the impurity was found. The character of the observed anisotropy depends on the impurity type.

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Periodical:

Advanced Materials Research (Volume 1084)

Pages:

241-245

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1084.241

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Online since:

January 2015

Authors:

Oksana V. Lopatina, Leonid A. Svyatkin, Yury M. Koroteev, Ivan P. Chernov

Keywords:

Ab Initio Calculation, Electron Charge Density, Helium, Hydrogen, Impurity, Zirconium

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