2005/08/05 by B. R. K. Nanda, Indra Dasgupta, I. Dasgupta
Engineering · Materials Science · Physics and Astronomy · #Antiferromagnetism #Condensed matter physics #Curie temperature #Density of states #Doping #Electron #Electronic structure #Exchange interaction #Fermi level #Ferromagnetism #Heusler alloys: electronic and magnetic properties #Intermetallics and Advanced Alloy Properties #Magnetic moment #Magnetism #Materials science #Physics #Quantum mechanics #Rare-earth and actinide compounds #Spintronics #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/0953-8984/17/33/008
published as J. Phys.: Condens. Matter 17 (2005) 5037-5048 · 14 pages, 6 figures
openalex publication_date 2005/08/05 · arxiv created 2006/11/17 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.