2005/08/03 by B. R. K. Nanda, Indra Dasgupta, I. Dasgupta
Materials Science · Physics and Astronomy · #Band gap #Condensed matter physics #Curie temperature #Density of states #Electron #Electronic structure #Fermi level #Ferromagnetism #Half-metal #Heusler alloys: electronic and magnetic properties #Magnet #Magnetic and transport properties of perovskites and related materials #Magnetic properties of thin films #Magnetism #Materials science #Physics #Quantum mechanics #Spintronics #Supercell #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.1016/j.commatsci.2004.11.020
published as Computational Materials Science, 36 (2006) 96-101 · 7 pages, 6 figures
openalex publication_date 2005/08/03 · arxiv created 2006/11/17 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We have analyzed the electronic structure of half-metallic magnets based on first principles electronic structure calculations of a series of semi-Heusler alloys. The characteristic feature of the electronic structure of semi-Heusler systems is a d-d gap in the density of states lying at/close to the Fermi level depending on the number of valence electrons. We have employed various indicators of chemical bonding to understand the origin of the gap in these systems, which is crucial for their half-metallic property. The density of states of other half-metallic magnets also supports a gap and it is a generic feature of these systems. We have discussed in some details the origin of magnetism, in particular, how the presence of the gap is crucial to stabilize half-metallic ferro and ferri magnetism in these systems. Finally, we have studied the role of magnetic impurities in semiconducting semi-Heusler systems. We show with the aid of model supercell calculations that these systems are not only ferromagnetic but also half-metallic with possibly high Curie temperature.