2017/03/25 by Seyed Mojtaba Rezaei Sani, Sani, Seyed Mojtaba Rezaei, Omid Khakpour +1
Materials Science · Physics and Astronomy · #Iron-based superconductors research #Heusler alloys: electronic and magnetic properties #Rare-earth and actinide compounds
paper · pdf · doi:10.48550/arxiv.1703.08691
Conventional magnetism occurs in systems which contain transition metals or\nrare earth ions with partially filled d or f shells. It is theoretically\npredicted that compounds of groups IA and IIA with IV and V, in some structural\nphases, are ferromagnetic half-metals which made them new candidates for\nspintronics applications. Employing density functional theory (DFT) we\ninvestigate magnetism in binary compounds CaN and CaAs. Regarding the structure\nof analogous magnetic materials and experimental results of CaAs synthesis, we\nhave considered two cubic structures: rocksalt (RS) and zincblende (ZB), and\nfour hexagonal structures: NiAs, wurtzite (WZ), anti-NiAs, and NaO. The\ncalculated results show that CaN in cubic, NiAs, and wurtzite structures, and\nCaAs only in zincblende phase have ferromagnetic ground states with a magnetic\nmoment of 1\μ B. Electronic structure analysis of these materials indicates\nthat magnetism originates from anion p states. Existence of flat p bands\nand consequently high density of states at the Fermi level of magnetic\nstructures gives rise to Stoner spin splitting and spontaneous ferromagnetism.\n