Electronic structures of the Zr-He, Zr-H, and Zr-He-H systems

Результат исследований: Материалы для журналаСтатья

5 Цитирования (Scopus)

Выдержка

Ab initio calculations of the electronic structures of the Zr-He, Zr-H, and Zr-He-H systems have been carried out. The effect of impurities of hydrogen and helium on the electronic structure of hpc Zr has been considered. It has been found that the 1s states form a narrow band below the conduction band bottom of Zr. Unlike helium, hydrogen dissolving in zirconium does not form an additional band but it chips off a band of hybridized metal-hydrogen states from the conduction band bottom of Zr, forming a chemical bond. It has been revealed that helium forms a weak chemical bond with Zr atom as a result of hybridization of its 2s states with valence states of Zr. Helium also increases the covalent component of the bond between Zr atoms in the first coordination sphere.

Язык оригиналаАнглийский
Страницы (с-по)1719-1725
Число страниц7
ЖурналPhysics of the Solid State
Том57
Номер выпуска9
DOI
СостояниеОпубликовано - 5 сен 2015

Отпечаток

Helium
Electronic structure
helium
electronic structure
Hydrogen
Chemical bonds
chemical bonds
Conduction bands
conduction bands
hydrogen
Atoms
Zirconium
atoms
narrowband
dissolving
Metals
chips
Impurities
valence
impurities

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Цитировать

Electronic structures of the Zr-He, Zr-H, and Zr-He-H systems. / Lopatina, Oxana Valerievna; Svyatkin, Leonid Alexandrovich; Koroteev, Yury Mikhaylovich; Chernov, I. P.

В: Physics of the Solid State, Том 57, № 9, 05.09.2015, стр. 1719-1725.

Результат исследований: Материалы для журналаСтатья

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