Electronic structure and magnetism in doped semiconducting half-Heusler compounds
| dc.creator | Nanda, B. R. K. | |
| dc.creator | Dasgupta, I. | |
| dc.date | 2006-11-17 | |
| dc.date.accessioned | 2026-07-07T07:31:23Z | |
| dc.date.available | 2026-07-07T07:31:23Z | |
| dc.description | We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional method in the framework of 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 analyzed 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 the d-manifold is partially occupied. The tendencies toward ferromagnetic(FM) or antiferromagnetic(AFM) behavior 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. | |
| dc.description | 14 pages, 6 figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0611478 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0611478 | |
| dc.identifier | J. Phys.: Condens. Matter 17 (2005) 5037-5048 | |
| dc.identifier | doi:10.1088/0953-8984/17/33/008 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/118733 | |
| dc.subject | Materials Science | |
| dc.title | Electronic structure and magnetism in doped semiconducting half-Heusler compounds | |
| dc.type | text |