Ab initio calculation of interstitial-atom effects in, H, B, C, N, O, F)

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

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22 Scopus citations


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

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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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