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

doi:10.1143/JPSJ.67.576

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

Radiation Oncology

Research output: Contribution to journal › Article › peer-review

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 (μ_Loc), Fermi-contact hyperfine fields (H_FC) and isomer shifts (IS) are reported.

Original language	English (US)
Pages (from-to)	576-582
Number of pages	7
Journal	Journal of the Physical Society of Japan
Volume	67
Issue number	2
DOIs	https://doi.org/10.1143/JPSJ.67.576
State	Published - Feb 1998

Keywords

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

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.1143/JPSJ.67.576

Cite this

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title = "A Linear Muffin-Tin Orbital Calculation of Local Electronic and Magnetic Properties of YFe10Mo2 and YFe10Mo2N",

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.",

keywords = "Band calculation, Hyperfine interaction, Magnetic moments, Neutron diffraction, The lMTO method, YFeMo, YFeMoN",

author = "Jinbo Yang and Bo Cui and Weihua Mao and Yingchang Yang and Dongfeng Chen and Jilian Yang and Cheng Gou",

year = "1998",

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TY - JOUR

T1 - A Linear Muffin-Tin Orbital Calculation of Local Electronic and Magnetic Properties of YFe10Mo2 and YFe10Mo2N

AU - Yang, Jinbo

AU - Cui, Bo

AU - Mao, Weihua

AU - Yang, Yingchang

AU - Chen, Dongfeng

AU - Yang, Jilian

AU - Gou, Cheng

PY - 1998/2

Y1 - 1998/2

N2 - 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.

AB - 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.

KW - Band calculation

KW - Hyperfine interaction

KW - Magnetic moments

KW - Neutron diffraction

KW - The lMTO method

KW - YFeMo

KW - YFeMoN

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