First-principles investigation of magnetism and electronic structures of substitutional 3d transition-metal impurities in bcc Fe

Gul Rahman, In Gee Kim, H. K D H Bhadeshia, Arthur J Freeman

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

The magnetic and electronic structures of 3d impurity atoms from Sc to Zn in ferromagnetic body-centered-cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized gradient approximation (GGA). We found that, in general, the GGA results are closer to the experimental values than those of the local spin density approximation. The calculated formation enthalpy data indicate the importance of a systematic study on the ternary Fe-C-X systems rather than the binary Fe-X systems in steel design. The lattice parameters are optimized and the conditions for spin polarization at the impurity sites are discussed in terms of the local Stoner model. Our calculations, which are consistent with previous work, imply that the local spin polarizations at Sc, Ti, V, Cu, and Zn are induced by the host Fe atoms. The early transition-metal atoms couple antiferromagnetically, while the late transition-metal atoms couple ferromagnetically to the host Fe atoms. The calculated total magnetization (M) of bcc Fe is reduced by impurity elements from Sc to Cr as a result of the antiferromagnetic interaction, with the opposite effect for solutes which couple ferromagnetically. The changes in M are attributed to nearest neighbor interactions, mostly between the impurity and host atoms. The atom averaged magnetic moment is shown to follow generally the well-known Slater-Pauling curve, but our results do not follow the linearity of the Slater-Pauling curve. We attribute this discrepancy to the weak ferromagnetic nature of bcc Fe. The calculated Fermi contact hyperfine fields follow the trend of the local magnetic moments. The effect of spin-orbit coupling is found not to be significant although it comes into prominence at locations far from the impurity sites.

Original languageEnglish
Article number184423
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number18
DOIs
Publication statusPublished - May 20 2010

Fingerprint

Magnetism
Electronic structure
Transition metals
transition metals
Impurities
electronic structure
impurities
Atoms
atoms
Spin polarization
Magnetic moments
magnetic moments
approximation
gradients
Steel
Magnetic structure
curves
polarization
Lattice constants
linearity

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

First-principles investigation of magnetism and electronic structures of substitutional 3d transition-metal impurities in bcc Fe. / Rahman, Gul; Kim, In Gee; Bhadeshia, H. K D H; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 18, 184423, 20.05.2010.

Research output: Contribution to journalArticle

@article{2c4141f232bc4549805477ae24d2532b,
title = "First-principles investigation of magnetism and electronic structures of substitutional 3d transition-metal impurities in bcc Fe",
abstract = "The magnetic and electronic structures of 3d impurity atoms from Sc to Zn in ferromagnetic body-centered-cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized gradient approximation (GGA). We found that, in general, the GGA results are closer to the experimental values than those of the local spin density approximation. The calculated formation enthalpy data indicate the importance of a systematic study on the ternary Fe-C-X systems rather than the binary Fe-X systems in steel design. The lattice parameters are optimized and the conditions for spin polarization at the impurity sites are discussed in terms of the local Stoner model. Our calculations, which are consistent with previous work, imply that the local spin polarizations at Sc, Ti, V, Cu, and Zn are induced by the host Fe atoms. The early transition-metal atoms couple antiferromagnetically, while the late transition-metal atoms couple ferromagnetically to the host Fe atoms. The calculated total magnetization (M) of bcc Fe is reduced by impurity elements from Sc to Cr as a result of the antiferromagnetic interaction, with the opposite effect for solutes which couple ferromagnetically. The changes in M are attributed to nearest neighbor interactions, mostly between the impurity and host atoms. The atom averaged magnetic moment is shown to follow generally the well-known Slater-Pauling curve, but our results do not follow the linearity of the Slater-Pauling curve. We attribute this discrepancy to the weak ferromagnetic nature of bcc Fe. The calculated Fermi contact hyperfine fields follow the trend of the local magnetic moments. The effect of spin-orbit coupling is found not to be significant although it comes into prominence at locations far from the impurity sites.",
author = "Gul Rahman and Kim, {In Gee} and Bhadeshia, {H. K D H} and Freeman, {Arthur J}",
year = "2010",
month = "5",
day = "20",
doi = "10.1103/PhysRevB.81.184423",
language = "English",
volume = "81",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "18",

}

TY - JOUR

T1 - First-principles investigation of magnetism and electronic structures of substitutional 3d transition-metal impurities in bcc Fe

AU - Rahman, Gul

AU - Kim, In Gee

AU - Bhadeshia, H. K D H

AU - Freeman, Arthur J

PY - 2010/5/20

Y1 - 2010/5/20

N2 - The magnetic and electronic structures of 3d impurity atoms from Sc to Zn in ferromagnetic body-centered-cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized gradient approximation (GGA). We found that, in general, the GGA results are closer to the experimental values than those of the local spin density approximation. The calculated formation enthalpy data indicate the importance of a systematic study on the ternary Fe-C-X systems rather than the binary Fe-X systems in steel design. The lattice parameters are optimized and the conditions for spin polarization at the impurity sites are discussed in terms of the local Stoner model. Our calculations, which are consistent with previous work, imply that the local spin polarizations at Sc, Ti, V, Cu, and Zn are induced by the host Fe atoms. The early transition-metal atoms couple antiferromagnetically, while the late transition-metal atoms couple ferromagnetically to the host Fe atoms. The calculated total magnetization (M) of bcc Fe is reduced by impurity elements from Sc to Cr as a result of the antiferromagnetic interaction, with the opposite effect for solutes which couple ferromagnetically. The changes in M are attributed to nearest neighbor interactions, mostly between the impurity and host atoms. The atom averaged magnetic moment is shown to follow generally the well-known Slater-Pauling curve, but our results do not follow the linearity of the Slater-Pauling curve. We attribute this discrepancy to the weak ferromagnetic nature of bcc Fe. The calculated Fermi contact hyperfine fields follow the trend of the local magnetic moments. The effect of spin-orbit coupling is found not to be significant although it comes into prominence at locations far from the impurity sites.

AB - The magnetic and electronic structures of 3d impurity atoms from Sc to Zn in ferromagnetic body-centered-cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized gradient approximation (GGA). We found that, in general, the GGA results are closer to the experimental values than those of the local spin density approximation. The calculated formation enthalpy data indicate the importance of a systematic study on the ternary Fe-C-X systems rather than the binary Fe-X systems in steel design. The lattice parameters are optimized and the conditions for spin polarization at the impurity sites are discussed in terms of the local Stoner model. Our calculations, which are consistent with previous work, imply that the local spin polarizations at Sc, Ti, V, Cu, and Zn are induced by the host Fe atoms. The early transition-metal atoms couple antiferromagnetically, while the late transition-metal atoms couple ferromagnetically to the host Fe atoms. The calculated total magnetization (M) of bcc Fe is reduced by impurity elements from Sc to Cr as a result of the antiferromagnetic interaction, with the opposite effect for solutes which couple ferromagnetically. The changes in M are attributed to nearest neighbor interactions, mostly between the impurity and host atoms. The atom averaged magnetic moment is shown to follow generally the well-known Slater-Pauling curve, but our results do not follow the linearity of the Slater-Pauling curve. We attribute this discrepancy to the weak ferromagnetic nature of bcc Fe. The calculated Fermi contact hyperfine fields follow the trend of the local magnetic moments. The effect of spin-orbit coupling is found not to be significant although it comes into prominence at locations far from the impurity sites.

UR - http://www.scopus.com/inward/record.url?scp=77955479090&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77955479090&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.81.184423

DO - 10.1103/PhysRevB.81.184423

M3 - Article

VL - 81

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 18

M1 - 184423

ER -