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
StatePublished - Feb 1998

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tin
magnetic properties
orbitals
electronics
magnetic moments
nitrogen atoms
neutron diffraction
electric contacts
interstitials
isomers
electronic structure
nitrogen
shift
diffraction
atoms

Keywords

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

A Linear Muffin-Tin Orbital Calculation of Local Electronic and Magnetic Properties of YFe10Mo2 and YFe10Mo2N. / Yang, Jinbo; Cui, Bo; Mao, Weihua; Yang, Yingchang; Chen, Dongfeng; Yang, Jilian; Gou, Cheng.

In: Journal of the Physical Society of Japan, Vol. 67, No. 2, 02.1998, p. 576-582.

Research output: Contribution to journalArticle

Yang, J, Cui, B, Mao, W, Yang, Y, Chen, D, Yang, J & Gou, C 1998, 'A Linear Muffin-Tin Orbital Calculation of Local Electronic and Magnetic Properties of YFe10Mo2 and YFe10Mo2N', Journal of the Physical Society of Japan, vol. 67, no. 2, pp. 576-582.
Yang, Jinbo ; Cui, Bo ; Mao, Weihua ; Yang, Yingchang ; Chen, Dongfeng ; Yang, Jilian ; Gou, Cheng. / A Linear Muffin-Tin Orbital Calculation of Local Electronic and Magnetic Properties of YFe10Mo2 and YFe10Mo2N. In: Journal of the Physical Society of Japan. 1998 ; Vol. 67, No. 2. pp. 576-582.
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AU - Cui, Bo

AU - Mao, Weihua

AU - Yang, Yingchang

AU - Chen, Dongfeng

AU - Yang, Jilian

AU - Gou, Cheng

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