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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/9096

Title: Electronic structure and magnetism in doped semiconducting half-Heusler compounds
Authors: NANDA, BRK
DASGUPTA, I
Keywords: ferromagnetism
temperature
exchange
sr2femoo6
explicit
density
phases
system
Issue Date: 2005
Publisher: IOP PUBLISHING LTD
Citation: JOURNAL OF PHYSICS-CONDENSED MATTER, 17(33), 5037-5048
Abstract: We have studied in detail the electronic structure and magnetism in M (Mn and Cr)-doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XY(x)M(1-x)Z) in a wide concentration range using the local-spin density functional method in the framework of the tight-binding linearized muffin tin orbital method (TB-LMTO) and supercell approach. Our calculations indicate that some of these compounds are not only ferromagnetic but also half-metallic and may be useful for spintronics applications. The electronic structure of the doped systems is analysed with the aid of a simple model where we have considered the interaction between the dopant transition metal (M) and the valence band X-Z hybrid. We have shown that the strong X-d-M-d interaction places the M-d states close to the Fermi level with the M-t(2g) states lying higher in energy in comparison to the M-e(g) states. Depending on the number of available d electrons, ferromagnetism is realized provided that the d manifold is partially occupied. The tendencies toward ferromagnetic (FM) or antiferromagnetic (AFM) behaviour are discussed within Anderson-Hasegawa models of super-exchange and double-exchange. In our calculations for Mn-doped NiTiSn, the strong preference for FM over AFM ordering suggests a possible high Curie temperature for these systems.
URI: http://dx.doi.org/10.1088/0953-8984/17/33/008
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9096
http://hdl.handle.net/10054/9096
ISSN: 0953-8984
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