Journal of Applied Physics 111, 113703 (2012); doi: http://dx.doi.org/10.1063/1.4724339
Motivated
by the experimental synthesis of bulk rocksalt MnS, MnSe, and MnTe, we
show with first-principles calculations that among all transition-metal
pnictides and chalcogenides with rocksalt structure
CrTe, VPo, and CrPo are truly half-metallic ferromagnets, and both VTe
and CrSe exhibit nearly half-metallicity. Importantly, for these five
half-metallic compounds, the rocksalt phase is energetically more stable
than the zinc-blende and wurtzite ones, and the total energy
differences between the rocksalt and ground-state
NiAs phases are very small (0.06-0.43 eV/f.u.) and comparable with that
of experimental MnTe (0.24 eV/f.u.), thus like rocksalt manganese
chalcogenides, these five rocksalt half-metals would be realized in the
form of bulk or at list thin films for spintronic applications. In addition, we study the (111) surface properties of rocksalt CrPo and find both Cr- and Po-terminated (111) surfaces retain the bulk half-metallicity. We also reveal that the spin-orbit coupling
has very weak effect on the half-metallicity of rocksalt CrSe, VTe, and
CrTe, and the spin polarizations are still high for rocksalt VPo and
CrPo although the spin-orbit coupling affects greatly their half-metallicities.
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