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Using full-potential linear augmented plane wave method (FP-LAPW) and thedensity functional theory, we have carried out a systematic investigation ofthe electronic, magnetic, and cohesive properties of the chalcogenide CrTe inthree competing structures: rock-salt (RS), zinc blende (ZB) and the NiAs-type(NA) hexagonal. Although the ground state is of NA structure, RS and ZB areinteresting in that these fcc-based structures, which can possibly be grown onmany semiconductor substrates, exhibit half-metallic phases above some criticalvalues of the lattice parameter. We find that the NA structure is nothalf-metallic at its equilibrium volume, while both ZB and RS structures are.The RS structure is more stable than the ZB, with an energy that is lower by0.25 eV/atom. While confirming previous results on the half-metallic phase inZB structure, we provide hitherto unreported results on the half-metallic RSphase, with a gap in the minority channel and a magnetic moment of 4.0$\mu_{B}$ per formula unit. A comparison of total energies for theferromagnetic (FM), non-magnetic (NM), and antiferromagnetic (AFM)configurations shows the lowest energy configuration to be FM for CrTe in allthe three structures. The FP-LAPW calculations are supplemented by linearmuffin-tin orbital (LMTO) calculations using both local density approximation(LDA) and LDA+U method. The exchange interactions and the Curie temperaturescalculated via the linear response method in ZB and RS CrTe are compared over awide range of the lattice parameter. The calculated Curie temperatures for theRS phase are consistently higher than those for the ZB phase.

First principles theoretical studies of half-metallic ferromagnetism in CrTe