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

Physics and Astronomy(all)

Access to Document

10.1143/JPSJ.67.576

Cite this

@article{c1d8704d11814a9790a05ca1e2d3c467,

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",

month = feb,

doi = "10.1143/JPSJ.67.576",

language = "English (US)",

volume = "67",

pages = "576--582",

journal = "Journal of the Physical Society of Japan",

issn = "0031-9015",

publisher = "Physical Society of Japan",

number = "2",

}

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

UR - http://www.scopus.com/inward/record.url?scp=0032384162&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0032384162&partnerID=8YFLogxK

U2 - 10.1143/JPSJ.67.576

DO - 10.1143/JPSJ.67.576

M3 - Article

AN - SCOPUS:0032384162

SN - 0031-9015

VL - 67

SP - 576

EP - 582

JO - Journal of the Physical Society of Japan

JF - Journal of the Physical Society of Japan

IS - 2

ER -