Theory of localized magnetic moments in metals I finite cluster approach

B. Delley; D. E. Ellis; A. J. Freeman

doi:10.1016/0304-8853(82)90011-7

Theory of localized magnetic moments in metals I finite cluster approach

B. Delley^*, D. E. Ellis, A. J. Freeman

^*Corresponding author for this work

Physics and Astronomy

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

37 Scopus citations

Abstract

The origin of localized magnetic moments formation in metals is investigated theoretically using a self-consistent local spin density molecular cluster approach. Clusters with up to 55 atoms are employed to describe isolated impurity local moment behavior in the cases of FeAg and FePd. Densities of states and spin magnetic moments were determined and compared with results of spectroscopic (notably photoemission) and magnetization measurements, respectively. In the case of a noble metal host, the spin magnetization density is found to be highly localized around the Fe site; the iron moment is ≈ 3.9μ_B and the polarization of the host Ag atoms is small. In the case of a transition metal host, the iron moment is ≈ 3.2 μ_B but here the strong hybridization of the Fe-3d and Pd-4d states results in a large induced magnetic moment in the host PD metal - in essential agreement with experiment for this giant moment system.

Original language	English (US)
Pages (from-to)	71-86
Number of pages	16
Journal	Journal of Magnetism and Magnetic Materials
Volume	30
Issue number	1
DOIs	https://doi.org/10.1016/0304-8853(82)90011-7
State	Published - Nov 1982

Funding

Supportedb y the National ScienceF oundation (DMR Grant Numbers 79-25379a nd 77-23776). One of us (AJF) wishest o thank J.S. Kouvel for handlingt he editoriala spectso f this paperi nclud-ing the anonymousr efereeing.

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1016/0304-8853(82)90011-7

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title = "Theory of localized magnetic moments in metals I finite cluster approach",

abstract = "The origin of localized magnetic moments formation in metals is investigated theoretically using a self-consistent local spin density molecular cluster approach. Clusters with up to 55 atoms are employed to describe isolated impurity local moment behavior in the cases of FeAg and FePd. Densities of states and spin magnetic moments were determined and compared with results of spectroscopic (notably photoemission) and magnetization measurements, respectively. In the case of a noble metal host, the spin magnetization density is found to be highly localized around the Fe site; the iron moment is ≈ 3.9μB and the polarization of the host Ag atoms is small. In the case of a transition metal host, the iron moment is ≈ 3.2 μB but here the strong hybridization of the Fe-3d and Pd-4d states results in a large induced magnetic moment in the host PD metal - in essential agreement with experiment for this giant moment system.",

author = "B. Delley and Ellis, {D. E.} and Freeman, {A. J.}",

note = "Funding Information: Supportedb y the National ScienceF oundation (DMR Grant Numbers 79-25379a nd 77-23776). One of us (AJF) wishest o thank J.S. Kouvel for handlingt he editoriala spectso f this paperi nclud-ing the anonymousr efereeing.",

year = "1982",

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doi = "10.1016/0304-8853(82)90011-7",

language = "English (US)",

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pages = "71--86",

journal = "Journal of Magnetism and Magnetic Materials",

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T1 - Theory of localized magnetic moments in metals I finite cluster approach

AU - Delley, B.

AU - Ellis, D. E.

AU - Freeman, A. J.

N1 - Funding Information: Supportedb y the National ScienceF oundation (DMR Grant Numbers 79-25379a nd 77-23776). One of us (AJF) wishest o thank J.S. Kouvel for handlingt he editoriala spectso f this paperi nclud-ing the anonymousr efereeing.

PY - 1982/11

Y1 - 1982/11

N2 - The origin of localized magnetic moments formation in metals is investigated theoretically using a self-consistent local spin density molecular cluster approach. Clusters with up to 55 atoms are employed to describe isolated impurity local moment behavior in the cases of FeAg and FePd. Densities of states and spin magnetic moments were determined and compared with results of spectroscopic (notably photoemission) and magnetization measurements, respectively. In the case of a noble metal host, the spin magnetization density is found to be highly localized around the Fe site; the iron moment is ≈ 3.9μB and the polarization of the host Ag atoms is small. In the case of a transition metal host, the iron moment is ≈ 3.2 μB but here the strong hybridization of the Fe-3d and Pd-4d states results in a large induced magnetic moment in the host PD metal - in essential agreement with experiment for this giant moment system.

AB - The origin of localized magnetic moments formation in metals is investigated theoretically using a self-consistent local spin density molecular cluster approach. Clusters with up to 55 atoms are employed to describe isolated impurity local moment behavior in the cases of FeAg and FePd. Densities of states and spin magnetic moments were determined and compared with results of spectroscopic (notably photoemission) and magnetization measurements, respectively. In the case of a noble metal host, the spin magnetization density is found to be highly localized around the Fe site; the iron moment is ≈ 3.9μB and the polarization of the host Ag atoms is small. In the case of a transition metal host, the iron moment is ≈ 3.2 μB but here the strong hybridization of the Fe-3d and Pd-4d states results in a large induced magnetic moment in the host PD metal - in essential agreement with experiment for this giant moment system.

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Theory of localized magnetic moments in metals I finite cluster approach

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