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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/9097

Title: Electronic structure and magnetism in half-Heusler compounds
Authors: NANDA, BRK
DASGUPTA, I
Keywords: thermoelectric-materials
transport-properties
band-gap
phases
ni
stability
explicit
alloys
metal
pure
Issue Date: 2003
Publisher: IOP PUBLISHING LTD
Citation: JOURNAL OF PHYSICS-CONDENSED MATTER, 15(43), 7307-7323
Abstract: In this paper we have applied the full-potential linearized muffin tin orbital method and the tight-binding linearized muffin tin orbital method to investigate in detail the electronic structure and magnetism of a series of half-Heusler compounds XMZ with X = Fe, Co, Ni, M = Ti, V, Nb, Zr, Cr, Mo, Mn and Z = Sb, Sn. Our detailed analysis of the electronic structure using various indicators of chemical bonding suggests that covalent hybridization of the higher-valent transition element X with the lower-valent transition element M is the key interaction responsible for the formation of the d-d gap in these systems. However, the presence of the sp-valent element is crucial to provide stability to these systems. The influence of the relative ordering of the atoms in the unit cell on the d-d gap is also investigated. We have also studied in detail some of these systems with more than 18 valence electrons which exhibit novel magnetic properties, namely half-metallic ferro- and ferrimagnetism. We show that the d-d gap in the paramagnetic state, the relatively large X-Sb hybridization and the large exchange splitting of the M atoms are responsible for the half-metallic property of some of these systems.
URI: http://dx.doi.org/10.1088/0953-8984/15/43/014
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9097
http://hdl.handle.net/10054/9097
ISSN: 0953-8984
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