First-principles determinations of magneto-crystalline anisotropy and magnetostriction in bulk and thin-film transition metals

R. Q. Wu; L. J. Chen; A. Shick; A. J. Freeman

doi:10.1016/S0304-8853(97)00382-X

First-principles determinations of magneto-crystalline anisotropy and magnetostriction in bulk and thin-film transition metals

R. Q. Wu^*, L. J. Chen, A. Shick, A. J. Freeman

^*Corresponding author for this work

Physics and Astronomy

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

51 Scopus citations

Abstract

Recent developments in the first-principles determination of magneto-crystalline anisotropy (MCA) and magnetostrictive coefficients in transition metal systems are reviewed. With the aid of our newly developed state tracking and torque approaches, high numerical stability can be achieved for the MCA energy, the essential ingredient of the magnetostriction. Very smooth monotonic behavior of the MCA energy with respect to the lattice strain was found for most of the systems studied. The calculated magnetostrictive coefficients are positive for BCC Fe and FCC Co but negative for FCC Ni - a result which agrees well with experiments. This can be explained simply through the strain induced d-band broadening and shifting. For Co/Cu(0 0 1), Co/Pd(0 0 1) and Co/Pd(1 1 1) thin films, the magnetostrictive coefficients are found to be very sensitive to the change of substrates and even orientation.

Original language	English (US)
Pages (from-to)	1216-1219
Number of pages	4
Journal	Journal of Magnetism and Magnetic Materials
Volume	177-181
Issue number	PART 2
DOIs	https://doi.org/10.1016/S0304-8853(97)00382-X
State	Published - Jan 1998

Keywords

Anisotropy-magnetocrystalline
Density functional calculations
Magnetostriction
Transition metal

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1016/S0304-8853(97)00382-X

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title = "First-principles determinations of magneto-crystalline anisotropy and magnetostriction in bulk and thin-film transition metals",

abstract = "Recent developments in the first-principles determination of magneto-crystalline anisotropy (MCA) and magnetostrictive coefficients in transition metal systems are reviewed. With the aid of our newly developed state tracking and torque approaches, high numerical stability can be achieved for the MCA energy, the essential ingredient of the magnetostriction. Very smooth monotonic behavior of the MCA energy with respect to the lattice strain was found for most of the systems studied. The calculated magnetostrictive coefficients are positive for BCC Fe and FCC Co but negative for FCC Ni - a result which agrees well with experiments. This can be explained simply through the strain induced d-band broadening and shifting. For Co/Cu(0 0 1), Co/Pd(0 0 1) and Co/Pd(1 1 1) thin films, the magnetostrictive coefficients are found to be very sensitive to the change of substrates and even orientation.",

keywords = "Anisotropy-magnetocrystalline, Density functional calculations, Magnetostriction, Transition metal",

author = "Wu, {R. Q.} and Chen, {L. J.} and A. Shick and Freeman, {A. J.}",

note = "Funding Information: We thank Dr. K.B. Hathaway for stimulating discussions and encouragement. Work supported by the ONR (Grant Nos. N00014-95-1-0489 and N00014-94-1-0030), a seed grant from the Research Sponsor Project at California State University Northridge, and by a computing grant at the Arctic Region Supercomputing Center and at NERSC supported by the DOE.",

year = "1998",

month = jan,

doi = "10.1016/S0304-8853(97)00382-X",

language = "English (US)",

volume = "177-181",

pages = "1216--1219",

journal = "Journal of Magnetism and Magnetic Materials",

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publisher = "Elsevier",

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AU - Wu, R. Q.

AU - Chen, L. J.

AU - Shick, A.

AU - Freeman, A. J.

N1 - Funding Information: We thank Dr. K.B. Hathaway for stimulating discussions and encouragement. Work supported by the ONR (Grant Nos. N00014-95-1-0489 and N00014-94-1-0030), a seed grant from the Research Sponsor Project at California State University Northridge, and by a computing grant at the Arctic Region Supercomputing Center and at NERSC supported by the DOE.

PY - 1998/1

Y1 - 1998/1

N2 - Recent developments in the first-principles determination of magneto-crystalline anisotropy (MCA) and magnetostrictive coefficients in transition metal systems are reviewed. With the aid of our newly developed state tracking and torque approaches, high numerical stability can be achieved for the MCA energy, the essential ingredient of the magnetostriction. Very smooth monotonic behavior of the MCA energy with respect to the lattice strain was found for most of the systems studied. The calculated magnetostrictive coefficients are positive for BCC Fe and FCC Co but negative for FCC Ni - a result which agrees well with experiments. This can be explained simply through the strain induced d-band broadening and shifting. For Co/Cu(0 0 1), Co/Pd(0 0 1) and Co/Pd(1 1 1) thin films, the magnetostrictive coefficients are found to be very sensitive to the change of substrates and even orientation.

AB - Recent developments in the first-principles determination of magneto-crystalline anisotropy (MCA) and magnetostrictive coefficients in transition metal systems are reviewed. With the aid of our newly developed state tracking and torque approaches, high numerical stability can be achieved for the MCA energy, the essential ingredient of the magnetostriction. Very smooth monotonic behavior of the MCA energy with respect to the lattice strain was found for most of the systems studied. The calculated magnetostrictive coefficients are positive for BCC Fe and FCC Co but negative for FCC Ni - a result which agrees well with experiments. This can be explained simply through the strain induced d-band broadening and shifting. For Co/Cu(0 0 1), Co/Pd(0 0 1) and Co/Pd(1 1 1) thin films, the magnetostrictive coefficients are found to be very sensitive to the change of substrates and even orientation.

KW - Anisotropy-magnetocrystalline

KW - Density functional calculations

KW - Magnetostriction

KW - Transition metal

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First-principles determinations of magneto-crystalline anisotropy and magnetostriction in bulk and thin-film transition metals

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