A Linear Muffin-Tin Orbital Calculation of Local Electronic and Magnetic Properties of YFe10Mo2 and YFe10Mo2N

Jinbo Yang, Bo Cui, Weihua Mao, Yingchang Yang, Dongfeng Chen, Jilian Yang, Cheng Gou

Research output: Contribution to journalArticle

Abstract

Structure and magnetic properties of YFe10Mo2 and YFe10Mo2N compounds have been studied with neutron diffraction and self-consistent spin-polarized linear muffin-tin orbital (LMTO) band calculation. The diffraction results indicate that the nitrogen atoms are located at 2b sites with nearly 99% occupancy. The electronic structure calculations give excellent results for site-dependent Fe magnetic moments and hyperfine fields. The interstitial-atom effect on the local magnetic moments and hyperfine fields is explained with magneto-volume effect and chemical bonding effect. The contributions of the magneto-volume effect and the chemical bonding effect of the nitrogen to the magnetic moments (μLoc), Fermi-contact hyperfine fields (HFC) and isomer shifts (IS) are reported.

Original languageEnglish (US)
Pages (from-to)576-582
Number of pages7
JournalJournal of the Physical Society of Japan
Volume67
Issue number2
DOIs
StatePublished - Feb 1998

Keywords

  • Band calculation
  • Hyperfine interaction
  • Magnetic moments
  • Neutron diffraction
  • The lMTO method
  • YFeMo
  • YFeMoN

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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