Self-Consistent Band Calculations for YFe11Ti and YFe11TiN

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30 Citations (Scopus)

Abstract

The spin-polarized band calculations for YFe11Ti and YFe11TiN have been performed with the LMTO-ASA method in the frame of local spin density functional formalism. Analysis of the asphericity parameters δnp andδnd predicts that the N atoms attract the wavefunctions of Y atoms rather than of Fe atoms and in turn release the Fe atoms from bonding with Y atoms. By this effect the N atoms further increase the Fe magnetic moments besides by expanding the lattice. As for the local magnetic moments, the moments of the nearest neighbor Fe atoms to the N site are lowered with inclusion of N atoms while the furthest Fe atoms from N have the largest moments. The spin fluctuation theory developed by Mohn and Wohlfarth is shown to give a fair description to the change of the Curie temperature due to the nitrogen absorption, as well as for Y2Fe17N3.

Original languageEnglish
Pages (from-to)4119-4124
Number of pages6
Journaljournal of the physical society of japan
Volume61
Issue number11
DOIs
Publication statusPublished - 1992 Nov
Externally publishedYes

Keywords

  • LSD functional approximation
  • RFe11Ti
  • RFe11TiN
  • electronic structure
  • rare earth intermetallic compounds
  • rare earth iron nitrides
  • the LMTO method
  • the magnetic moments

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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