Long-range chemical order effects upon the magnetic anisotropy of FePt alloys from an ab initio electronic structure theory

J. B. Staunton, S. Ostanin, S. S A Razee, B. Gyorffy, L. Szunyogh, B. Ginatempo, Ezio Bruno

Research output: Contribution to journalArticle

64 Citations (Scopus)

Abstract

The magnetocrystalline anisotropy (MCA) of bulk and thick films of FePt is calculated from a 'first-principles' theory. The starting point is a description from electronic density functional theory for systems of interacting electrons moving in lattices of ions. Relativistic effects such as spin-orbit coupling are included. FePt readily transforms into a CuAu-type (L10) ordered phase and this coincides with the material's high anisotropy. Here we describe how to calculate the MCA of a partially ordered alloy and to extract its dependence on the long range chemical order parameter η. We present calculations of the MCA of FePt as a function of η and find excellent agreement with the experimental data of Okamoto et al (2002 Phys. Rev. B 66 024413) and others with respect to the magnetic easy axis, the magnitude of the MCA and its trend with decreasing η. We also study the paramagnetic phase of the ordered alloy using the 'disordered local moment' picture of metallic magnetism at finite temperatures. We calculate a Curie temperature of 935 K in reasonable agreement with experiment (710 K) and find the easy axis for the onset of ferromagnetic order to coincide with the magnetic easy axis found at low temperatures.

Original languageEnglish
JournalJournal of Physics Condensed Matter
Volume16
Issue number48
DOIs
Publication statusPublished - Dec 8 2004

Fingerprint

Magnetocrystalline anisotropy
Magnetic anisotropy
Electronic structure
electronic structure
anisotropy
Magnetism
Curie temperature
Thick films
Density functional theory
relativistic effects
Orbits
Anisotropy
thick films
Ions
Temperature
Electrons
density functional theory
orbits
moments
trends

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Long-range chemical order effects upon the magnetic anisotropy of FePt alloys from an ab initio electronic structure theory. / Staunton, J. B.; Ostanin, S.; Razee, S. S A; Gyorffy, B.; Szunyogh, L.; Ginatempo, B.; Bruno, Ezio.

In: Journal of Physics Condensed Matter, Vol. 16, No. 48, 08.12.2004.

Research output: Contribution to journalArticle

Staunton, J. B. ; Ostanin, S. ; Razee, S. S A ; Gyorffy, B. ; Szunyogh, L. ; Ginatempo, B. ; Bruno, Ezio. / Long-range chemical order effects upon the magnetic anisotropy of FePt alloys from an ab initio electronic structure theory. In: Journal of Physics Condensed Matter. 2004 ; Vol. 16, No. 48.
@article{07c53406ed804554adbeb173c72ff2ec,
title = "Long-range chemical order effects upon the magnetic anisotropy of FePt alloys from an ab initio electronic structure theory",
abstract = "The magnetocrystalline anisotropy (MCA) of bulk and thick films of FePt is calculated from a 'first-principles' theory. The starting point is a description from electronic density functional theory for systems of interacting electrons moving in lattices of ions. Relativistic effects such as spin-orbit coupling are included. FePt readily transforms into a CuAu-type (L10) ordered phase and this coincides with the material's high anisotropy. Here we describe how to calculate the MCA of a partially ordered alloy and to extract its dependence on the long range chemical order parameter η. We present calculations of the MCA of FePt as a function of η and find excellent agreement with the experimental data of Okamoto et al (2002 Phys. Rev. B 66 024413) and others with respect to the magnetic easy axis, the magnitude of the MCA and its trend with decreasing η. We also study the paramagnetic phase of the ordered alloy using the 'disordered local moment' picture of metallic magnetism at finite temperatures. We calculate a Curie temperature of 935 K in reasonable agreement with experiment (710 K) and find the easy axis for the onset of ferromagnetic order to coincide with the magnetic easy axis found at low temperatures.",
author = "Staunton, {J. B.} and S. Ostanin and Razee, {S. S A} and B. Gyorffy and L. Szunyogh and B. Ginatempo and Ezio Bruno",
year = "2004",
month = "12",
day = "8",
doi = "10.1088/0953-8984/16/48/019",
language = "English",
volume = "16",
journal = "Journal of Physics Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing Ltd.",
number = "48",

}

TY - JOUR

T1 - Long-range chemical order effects upon the magnetic anisotropy of FePt alloys from an ab initio electronic structure theory

AU - Staunton, J. B.

AU - Ostanin, S.

AU - Razee, S. S A

AU - Gyorffy, B.

AU - Szunyogh, L.

AU - Ginatempo, B.

AU - Bruno, Ezio

PY - 2004/12/8

Y1 - 2004/12/8

N2 - The magnetocrystalline anisotropy (MCA) of bulk and thick films of FePt is calculated from a 'first-principles' theory. The starting point is a description from electronic density functional theory for systems of interacting electrons moving in lattices of ions. Relativistic effects such as spin-orbit coupling are included. FePt readily transforms into a CuAu-type (L10) ordered phase and this coincides with the material's high anisotropy. Here we describe how to calculate the MCA of a partially ordered alloy and to extract its dependence on the long range chemical order parameter η. We present calculations of the MCA of FePt as a function of η and find excellent agreement with the experimental data of Okamoto et al (2002 Phys. Rev. B 66 024413) and others with respect to the magnetic easy axis, the magnitude of the MCA and its trend with decreasing η. We also study the paramagnetic phase of the ordered alloy using the 'disordered local moment' picture of metallic magnetism at finite temperatures. We calculate a Curie temperature of 935 K in reasonable agreement with experiment (710 K) and find the easy axis for the onset of ferromagnetic order to coincide with the magnetic easy axis found at low temperatures.

AB - The magnetocrystalline anisotropy (MCA) of bulk and thick films of FePt is calculated from a 'first-principles' theory. The starting point is a description from electronic density functional theory for systems of interacting electrons moving in lattices of ions. Relativistic effects such as spin-orbit coupling are included. FePt readily transforms into a CuAu-type (L10) ordered phase and this coincides with the material's high anisotropy. Here we describe how to calculate the MCA of a partially ordered alloy and to extract its dependence on the long range chemical order parameter η. We present calculations of the MCA of FePt as a function of η and find excellent agreement with the experimental data of Okamoto et al (2002 Phys. Rev. B 66 024413) and others with respect to the magnetic easy axis, the magnitude of the MCA and its trend with decreasing η. We also study the paramagnetic phase of the ordered alloy using the 'disordered local moment' picture of metallic magnetism at finite temperatures. We calculate a Curie temperature of 935 K in reasonable agreement with experiment (710 K) and find the easy axis for the onset of ferromagnetic order to coincide with the magnetic easy axis found at low temperatures.

UR - http://www.scopus.com/inward/record.url?scp=10444286742&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=10444286742&partnerID=8YFLogxK

U2 - 10.1088/0953-8984/16/48/019

DO - 10.1088/0953-8984/16/48/019

M3 - Article

AN - SCOPUS:10444286742

VL - 16

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 48

ER -