Structure stability and electronic properties of the Zr-He system: First-principles calculations

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

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Ab initio studies are carried out for the atomic and electronic structures of the Zr-He system. It is revealed that zirconium undergoes a phase transition induced by helium. The most preferred position of the impurity in the metal lattice is determined. The energy of dissolution of helium and the excess volume introduced by helium are calculated. It is shown that the presence of helium in the Zr lattice significantly perturbs the valence charge density of the metal and substantially changes its electronic structure.

Original languageEnglish
Pages (from-to)1600-1607
Number of pages8
JournalPhysics of the Solid State
Volume51
Issue number8
DOIs
Publication statusPublished - 1 Aug 2009

Fingerprint

Helium
Electronic properties
helium
electronics
Electronic structure
Metals
electronic structure
Crystal atomic structure
Charge density
Zirconium
atomic structure
metals
dissolving
Dissolution
Phase transitions
Impurities
valence
impurities
energy

Keywords

  • 61.66.-f
  • 61.72.jj
  • 61.72.S-
  • 71.20.-b
  • 71.20.Be

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Structure stability and electronic properties of the Zr-He system : First-principles calculations. / Koroteev, Yury Mikhaylovich; Lopatina, Oxana Valerievna; Chernov, I. P.

In: Physics of the Solid State, Vol. 51, No. 8, 01.08.2009, p. 1600-1607.

Research output: Contribution to journalArticle

@article{3879dd28b50840a8ace3eff9641765a9,
title = "Structure stability and electronic properties of the Zr-He system: First-principles calculations",
abstract = "Ab initio studies are carried out for the atomic and electronic structures of the Zr-He system. It is revealed that zirconium undergoes a phase transition induced by helium. The most preferred position of the impurity in the metal lattice is determined. The energy of dissolution of helium and the excess volume introduced by helium are calculated. It is shown that the presence of helium in the Zr lattice significantly perturbs the valence charge density of the metal and substantially changes its electronic structure.",
keywords = "61.66.-f, 61.72.jj, 61.72.S-, 71.20.-b, 71.20.Be",
author = "Koroteev, {Yury Mikhaylovich} and Lopatina, {Oxana Valerievna} and Chernov, {I. P.}",
year = "2009",
month = "8",
day = "1",
doi = "10.1134/S1063783409080137",
language = "English",
volume = "51",
pages = "1600--1607",
journal = "Physics of the Solid State",
issn = "1063-7834",
publisher = "Maik Nauka-Interperiodica Publishing",
number = "8",

}

TY - JOUR

T1 - Structure stability and electronic properties of the Zr-He system

T2 - First-principles calculations

AU - Koroteev, Yury Mikhaylovich

AU - Lopatina, Oxana Valerievna

AU - Chernov, I. P.

PY - 2009/8/1

Y1 - 2009/8/1

N2 - Ab initio studies are carried out for the atomic and electronic structures of the Zr-He system. It is revealed that zirconium undergoes a phase transition induced by helium. The most preferred position of the impurity in the metal lattice is determined. The energy of dissolution of helium and the excess volume introduced by helium are calculated. It is shown that the presence of helium in the Zr lattice significantly perturbs the valence charge density of the metal and substantially changes its electronic structure.

AB - Ab initio studies are carried out for the atomic and electronic structures of the Zr-He system. It is revealed that zirconium undergoes a phase transition induced by helium. The most preferred position of the impurity in the metal lattice is determined. The energy of dissolution of helium and the excess volume introduced by helium are calculated. It is shown that the presence of helium in the Zr lattice significantly perturbs the valence charge density of the metal and substantially changes its electronic structure.

KW - 61.66.-f

KW - 61.72.jj

KW - 61.72.S-

KW - 71.20.-b

KW - 71.20.Be

UR - http://www.scopus.com/inward/record.url?scp=70349446686&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=70349446686&partnerID=8YFLogxK

U2 - 10.1134/S1063783409080137

DO - 10.1134/S1063783409080137

M3 - Article

AN - SCOPUS:70349446686

VL - 51

SP - 1600

EP - 1607

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 8

ER -