Ab initio calculation of interstitial-atom effects in YFe10Mo2X (X=E,H,B,C,N,O,F)

Jinbo Yang, Weihua Mao, Yingchang Yang, Senlin Ge, Dongfeng Chen

Research output: Contribution to journalArticle

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Abstract

Neutron diffraction was used to determine the crystallographic structures of the YFe10Mo2 and YFe10Mo2X (X=H,N). The spin-polarized muffin-tin-orbital method was applied to calculate the electronic structures of YFe10Mo2X (X=H,B,C,N,O,F) and YFe10Mo2E, which is YFe10Mo2 with an empty sphere insertion. Both N and H atoms were found to reside on the interstitial 2b sites. The magnetovolume effect and chemical bonding effect of interstitial X atoms are investigated by a systematic analysis of the local magnetic moments μloc, Fermi-contact hyperfine fields (HFC), and isomer shifts (IS) at different Fe sites in YFe10Mo2X (X=H,B,C,N,O,F) and YFe10Mo2E. It is found that the insertion of the X atom changes not only Fe-Fe interaction, but also Fe-X interaction, and the latter is dependent on the chemical properties of X atoms. It can be concluded that, based on our results, the chemical bonding effect in R-(Fe,M)12-X is determined by the features of the Fe-X bonds. The role of the X atom is not only to increase the magnetic moments and hyperfine fields through magnetovolume effects, but also to affect those by chemical-bonding effects. The chemical-bonding effect is strongly dependent on the X atom.

Original languageEnglish (US)
Pages (from-to)15647-15653
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume56
Issue number24
StatePublished - Dec 15 1997

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interstitials
Atoms
atoms
Magnetic moments
insertion
magnetic moments
Tin
Neutron diffraction
Isomers
Chemical properties
Electronic structure
chemical properties
neutron diffraction
electric contacts
tin
isomers
interactions
electronic structure
orbitals
shift

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ab initio calculation of interstitial-atom effects in YFe10Mo2X (X=E,H,B,C,N,O,F). / Yang, Jinbo; Mao, Weihua; Yang, Yingchang; Ge, Senlin; Chen, Dongfeng.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 56, No. 24, 15.12.1997, p. 15647-15653.

Research output: Contribution to journalArticle

Yang, Jinbo ; Mao, Weihua ; Yang, Yingchang ; Ge, Senlin ; Chen, Dongfeng. / Ab initio calculation of interstitial-atom effects in YFe10Mo2X (X=E,H,B,C,N,O,F). In: Physical Review B - Condensed Matter and Materials Physics. 1997 ; Vol. 56, No. 24. pp. 15647-15653.
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