“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 14795 |
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| Abstract: | |||||
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Conventional magnetism occurs in systems which contain transition metals or rare earth ions with partially
filled d or f shells. It is theoretically predicted that
compounds of groups IA and IIA with IV and V, in some
structural phases, are ferromagnetic half-metals which made
them new candidates for spintronics applications. Employing
density functional theory (DFT), we investigate magnetism
in binary compounds CaN and CaAs. Regarding the structure of analogous magnetic materials and experimental results of CaAs synthesis, we have considered two cubic structures: rocksalt (RS) and zincblende (ZB), and four hexagonal structures: NiAs, wurtzite (WZ), anti-NiAs, and NaO. The calculated results show that CaN in cubic, NiAs, and wurtzite structures, and CaAs only in zincblende phase
have ferromagnetic ground states with a magnetic moment
of 1 μB. Electronic structure analysis of these materials
indicates that magnetism originates from anion p states.
Existence of flat p bands and consequently high density of
states at the Fermi level of magnetic structures gives rise to Stoner spin splitting and spontaneous ferromagnetism
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