1 research outputs found
Exchange Interaction and in Alkaline-earth-metal-oxide-based DMS without Magnetic Impurities: First Principle Pseudo-SIC and Monte Carlo Calculation
The prospects of half-metallic ferromagnetism being induced by the
incorporation of C atoms into alkaline-earth-metal-oxides are investigated by
the first principle calculation. The origin of the ferromagnetism is discussed
through the calculation of the electronic structure and exchange coupling
constant by using the pseudo-potential-like self-interaction-corrected local
spin density method. The Curie temperature () is also predicted by
employing the Monte Carlo simulation. It is shown that by taking the electron
self-interaction into account, the half-metallic ferromagnetism induced by C in
the host materials is more stabilized in comparison with the standard LDA case,
and the C's electron states in the bandgap become more localized resulting
in the predominance of the short-ranged exchange interaction. While the
ferromagnetism in MgOC is stabilized due to the exchange
interaction of the -nearest neighbor pairs and might be suppressed by the
anti-ferromagnetic super-exchange interaction at higher , the ferromagnetism
in CaOC, SrOC, and BaOC is stabilized by
both the - and -nearest neighbor pairs, and monotonously
increases with the C concentration.Comment: 5 pages, 5 figure