Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 1719-1725 |
| Number of pages | 7 |
| Journal | Physics of the Solid State |
| Volume | 57 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 5 Sep 2015 |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
Cite this
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.
In: Physics of the Solid State, Vol. 57, No. 9, 05.09.2015, p. 1719-1725.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Electronic structures of the Zr-He, Zr-H, and Zr-He-H systems
AU - Lopatina, Oxana Valerievna
AU - Svyatkin, Leonid Alexandrovich
AU - Koroteev, Yury Mikhaylovich
AU - Chernov, I. P.
PY - 2015/9/5
Y1 - 2015/9/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84940764889&partnerID=8YFLogxK
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U2 - 10.1134/S106378341509022X
DO - 10.1134/S106378341509022X
M3 - Article
VL - 57
SP - 1719
EP - 1725
JO - Physics of the Solid State
JF - Physics of the Solid State
SN - 1063-7834
IS - 9
ER -