Magnetism and local order II: self-consistent cluster calculations

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Publication Type Journal Article
School or College College of Engineering
Department Materials Science & Engineering
Creator Liu, Feng
Other Author Press, M. R.; Khanna, S. N.; Jena, P.
Title Magnetism and local order II: self-consistent cluster calculations
Date 1989-07
Description The effect of the local environment on the magnetic moment and its convergence to bulk value has been studied self-consistently by using a molecular-cluster model within the framework of spin-density-functional theory. We show that the magnetic moment of the central atom in clusters of 43 Ni atoms and 27 Fe atoms can reproduce the bulk values very well. The moments of atoms surrounding the central site increase as one approaches the surface-a consequence of decreasing coordination number. The defects such as vacancies and carbon and phosphorous impurities have a strong effect on the magnetic moment of the nearest host atom: The vacancies enhance the moments while the impurities quench them. The former is caused by a reduction in the coordination number, whereas the latter is caused by pd hybrids formed out of interacting impurity p and host d states. The effect of multiple defect complexes on the host magnetic properties has also been investigated, and the results are compared with available experimental data.
Type Text
Publisher American Physical Society
Journal Title Physical Review B
Volume 40
Issue 1
First Page 399
Last Page 406
DOI 10.1103/PhysRevB.40.399
citatation_issn 0163-1829
Subject Local order; Magnetic moment; Molecular-cluster model; Spin-density-functional theory
Subject LCSH Magnetism; Cluster analysis
Language eng
Bibliographic Citation Liu, F., Press, M. R., Khanna, S. N., & Jena, P. (1989). Magnetism and local order II: self-consistent cluster calculations. Physical Review B, 40(1), 399-406.
Rights Management (c) American Physical Society
Format Medium application/pdf
Format Extent 629,976 bytes
Identifier ir-main,12235
ARK ark:/87278/s61c2f16
Setname ir_uspace
Date Created 2012-06-13
Date Modified 2021-05-06
ID 703307
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