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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/3129
Title: Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds
Authors: Kandpal H.C.
Fecher G.H.
Felser C.
Published in: Journal of Physics D: Applied Physics
Abstract: In this paper, results of ab initio band structure calculations for A 2BC Heusler compounds that have A and B sites occupied by transition metals and C by a main group element are presented. This class of materials includes some interesting half-metallic and ferromagnetic properties. The calculations have been performed in order to understand the properties of the minority band gap, the peculiar transport properties and magnetic behaviour found in these materials. Among the interesting aspects of the electronic structure of the materials are the contributions from both A and B atoms to the total magnetic moment. The magnitude of the total magnetic moment shows a trend consistent with the Slater-Pauling type behaviour in several classes of these compounds. The total magnetic moment also depends on the kind of C atoms although they do not directly contribute to it. In Co2 compounds, a change of the C element changes the contribution of the t2g states to the moment at the Co sites. The localized moment in these magnetic compounds resides at the B site. Other than in the classical Cu2-based Heusler compounds, the A atoms in Co2, Fe2 and Mn 2-based compounds may contribute significantly to the total magnetic moment. It is shown that the inclusion of electron-electron correlation in the form of LDA + U calculations helps to understand the magnetic properties of those compounds that already exhibit a minority gap in calculations where it is neglected. Besides the large group of Co2 compounds, half-metallic ferromagnetism was here found only in such compounds that contain Mn. © 2007 IOP Publishing Ltd.
Citation: Journal of Physics D: Applied Physics (2007), 40(6): 1507-1523
URI: https://doi.org/10.1088/0022-3727/40/6/S01
http://repository.iitr.ac.in/handle/123456789/3129
Issue Date: 2007
ISSN: 223727
Author Scopus IDs: 7003383488
7003911080
7004333079
Author Affiliations: Kandpal, H.C., Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universität, D-55099 Mainz, Germany
Fecher, G.H., Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universität, D-55099 Mainz, Germany
Felser, C., Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universität, D-55099 Mainz, Germany
Corresponding Author: Kandpal, H.C.; Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universität, D-55099 Mainz, Germany
Appears in Collections:Journal Publications [CY]

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