Ab-initio study of giant moment reduction of Fe impurity in dilute Pd0.95 V0.05

M. S. Bahramy; S. K. Srivastava; S. N. Mishra; G. P. Das; Y. Kawazoe

doi:10.1016/j.jmmm.2006.10.594

Ab-initio study of giant moment reduction of Fe impurity in dilute Pd_0.95 V_0.05

M. S. Bahramy, S. K. Srivastava, S. N. Mishra, G. P. Das, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

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

1 Citation (Scopus)

Abstract

Electronic structure calculations based on density functional theory (DFT) using LSDA + U method are performed in order to investigate the local magnetic behaviour of isolated Fe impurity in dilute Pd_0.95 V_0.05 alloy. The calculations performed for different near neighbour configurations reveal that the giant magnetic moment of Fe in Pd is drastically suppressed in Pd_0.95 V_0.05 mainly due to reduction of the induced ferromagnetic polarization of the host Pd atoms and the development of a negative spin moment on the V atoms. The results are compared with experimental data obtained from γ-ray perturbed angular distribution measurements.

Original language	English
Pages (from-to)	e541-e543
Journal	Journal of Magnetism and Magnetic Materials
Volume	310
Issue number	2 SUPPL. PART 2
DOIs	https://doi.org/10.1016/j.jmmm.2006.10.594
Publication status	Published - 2007 Mar

Keywords

DFT
Dilute alloys
Giant magnetic moment
Isolated impurity
LSDA + U

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Access to Document

10.1016/j.jmmm.2006.10.594

Cite this

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title = "Ab-initio study of giant moment reduction of Fe impurity in dilute Pd0.95 V0.05",

abstract = "Electronic structure calculations based on density functional theory (DFT) using LSDA + U method are performed in order to investigate the local magnetic behaviour of isolated Fe impurity in dilute Pd0.95 V0.05 alloy. The calculations performed for different near neighbour configurations reveal that the giant magnetic moment of Fe in Pd is drastically suppressed in Pd0.95 V0.05 mainly due to reduction of the induced ferromagnetic polarization of the host Pd atoms and the development of a negative spin moment on the V atoms. The results are compared with experimental data obtained from γ-ray perturbed angular distribution measurements.",

keywords = "DFT, Dilute alloys, Giant magnetic moment, Isolated impurity, LSDA + U",

author = "Bahramy, {M. S.} and Srivastava, {S. K.} and Mishra, {S. N.} and Das, {G. P.} and Y. Kawazoe",

year = "2007",

month = mar,

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journal = "Journal of Magnetism and Magnetic Materials",

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T1 - Ab-initio study of giant moment reduction of Fe impurity in dilute Pd0.95 V0.05

AU - Bahramy, M. S.

AU - Srivastava, S. K.

AU - Mishra, S. N.

AU - Das, G. P.

AU - Kawazoe, Y.

PY - 2007/3

Y1 - 2007/3

N2 - Electronic structure calculations based on density functional theory (DFT) using LSDA + U method are performed in order to investigate the local magnetic behaviour of isolated Fe impurity in dilute Pd0.95 V0.05 alloy. The calculations performed for different near neighbour configurations reveal that the giant magnetic moment of Fe in Pd is drastically suppressed in Pd0.95 V0.05 mainly due to reduction of the induced ferromagnetic polarization of the host Pd atoms and the development of a negative spin moment on the V atoms. The results are compared with experimental data obtained from γ-ray perturbed angular distribution measurements.

AB - Electronic structure calculations based on density functional theory (DFT) using LSDA + U method are performed in order to investigate the local magnetic behaviour of isolated Fe impurity in dilute Pd0.95 V0.05 alloy. The calculations performed for different near neighbour configurations reveal that the giant magnetic moment of Fe in Pd is drastically suppressed in Pd0.95 V0.05 mainly due to reduction of the induced ferromagnetic polarization of the host Pd atoms and the development of a negative spin moment on the V atoms. The results are compared with experimental data obtained from γ-ray perturbed angular distribution measurements.

KW - DFT

KW - Dilute alloys

KW - Giant magnetic moment

KW - Isolated impurity

KW - LSDA + U

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