Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds

Details Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds

2008-07-11

arxiv.org/abs/0807.1778v1

Phys. Rev. B 78, 165203 (2008)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.78.165203

We investigated the electronic and magnetic properties of a series of zinc-blend II-V compounds by carrying out density-functional-theory calculations including spin-orbit couplings. Contrary to the case of CaN and CaP, the half-metallic characteristics of the II-V compounds such as CaSb and CaBi were found to be destroyed. Our analysis of the valence band structures of CaAs, CaSb, and CaBi revealed a critical role of the spin-orbit coupling interactions on the exchange-split band structure, thereby leading to breakdown of the half-metallic ferromagnetism for the systems with heavier group V elements in the zinc-blend II-V compounds.

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