Research Portal

Density functional theory study of the magnetic moment of solute Mn in bcc Fe

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

Standard Standard

Density functional theory study of the magnetic moment of solute Mn in bcc Fe. / King, D.J.M.; Middleburgh, S.C.; Burr, P. A. et al.
In: Physical Review B , Vol. 98, No. 2, 024418, 20.07.2018.

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

HarvardHarvard

King, DJM, Middleburgh, SC, Burr, PA, Whiting, TM, Fossati, PC & Wenman, MR 2018, 'Density functional theory study of the magnetic moment of solute Mn in bcc Fe', Physical Review B , vol. 98, no. 2, 024418. https://doi.org/10.1103/PhysRevB.98.024418

APA

King, D. J. M., Middleburgh, S. C., Burr, P. A., Whiting, T. M., Fossati, P. C., & Wenman, M. R. (2018). Density functional theory study of the magnetic moment of solute Mn in bcc Fe. Physical Review B , 98(2), Article 024418. https://doi.org/10.1103/PhysRevB.98.024418

CBE

King DJM, Middleburgh SC, Burr PA, Whiting TM, Fossati PC, Wenman MR. 2018. Density functional theory study of the magnetic moment of solute Mn in bcc Fe. Physical Review B . 98(2):Article 024418. https://doi.org/10.1103/PhysRevB.98.024418

MLA

King, D.J.M. et al. "Density functional theory study of the magnetic moment of solute Mn in bcc Fe". Physical Review B . 2018. 98(2). https://doi.org/10.1103/PhysRevB.98.024418

VancouverVancouver

King DJM, Middleburgh SC, Burr PA, Whiting TM, Fossati PC, Wenman MR. Density functional theory study of the magnetic moment of solute Mn in bcc Fe. Physical Review B . 2018 Jul 20;98(2):024418. doi: 10.1103/PhysRevB.98.024418

Author

King, D.J.M. ; Middleburgh, S.C. ; Burr, P. A. et al. / Density functional theory study of the magnetic moment of solute Mn in bcc Fe. In: Physical Review B . 2018 ; Vol. 98, No. 2.

RIS

TY - JOUR

T1 - Density functional theory study of the magnetic moment of solute Mn in bcc Fe

AU - King, D.J.M.

AU - Middleburgh, S.C.

AU - Burr, P. A.

AU - Whiting, T.M.

AU - Fossati, P.C.

AU - Wenman, M.R.

PY - 2018/7/20

Y1 - 2018/7/20

N2 - An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in α-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain environment of a Mn atom in the Fe structure. The ferromagnetic coupling, found by experiment, was shown to be metastable and could be stabilized by a 2% hydrostatic compressive strain. The effects of Mn concentration, vacancies, and interstitial defects on the magnetic moment of Mn are also discussed. It was found that the ground-state, antiferromagnetic (AFM) coupling of Mn to Fe requires long-range tensile relaxations of the neighboring atoms along ⟨111⟩ which is hindered in the presence of other Mn atoms. Vacancies and Fe interstitial defects stabilize the AFM coupling but are not expected to have a large effect on the average measured magnetic moment.

AB - An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in α-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain environment of a Mn atom in the Fe structure. The ferromagnetic coupling, found by experiment, was shown to be metastable and could be stabilized by a 2% hydrostatic compressive strain. The effects of Mn concentration, vacancies, and interstitial defects on the magnetic moment of Mn are also discussed. It was found that the ground-state, antiferromagnetic (AFM) coupling of Mn to Fe requires long-range tensile relaxations of the neighboring atoms along ⟨111⟩ which is hindered in the presence of other Mn atoms. Vacancies and Fe interstitial defects stabilize the AFM coupling but are not expected to have a large effect on the average measured magnetic moment.

U2 - 10.1103/PhysRevB.98.024418

DO - 10.1103/PhysRevB.98.024418

M3 - Article

VL - 98

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 2

M1 - 024418

ER -