Articles you may be interested inFirst-principles prediction of half-metallic ferromagnetism in five transition-metal chalcogenides: The case of rocksalt structure Fragile magnetic ground state and metal-insulator transitions in CaCrO3: The first-principles calculations Predicted half-metallicity with no net magnetization in Ca 0.75 Cr 0.25 As from a first-principles study J. Appl. Phys. 105, 07E508 (2009); 10.1063/1.3070614Above-room-temperature ferromagnetism in half-metallic Heusler compounds NiCrP, NiCrSe, NiCrTe, and NiVAs: A first-principles study J. Appl. Phys. 98, 063523 (2005);Motivated by the experimental synthesis of bulk MnTe with rocksalt structure, we use the first-principles calculations to explore the structural, electronic, and magnetic properties of VTe in four different phases: rocksalt, zinc-blende, wurtzite, and ground-state NiAs. It is found that the ground-state NiAs phase is antiferromagnetic, but both the zinc-blende and wurtzite phases exhibit truly half-metallic ferromagnetism, and the rocksalt phase is a nearly half-metal. Importantly, the rocksalt phase is energetically more stable than the zinc-blende and wurtzite ones. We further reveal that there is an interesting transition from the nearly half-metallicity in bulk rocksalt VTe to the truly half-metallicity at the Te-terminated (111) surface, and the Te-terminated (111) surface is energetically more stable than the V-terminated (111) surface, which makes VTe with rocksalt structure promising candidate for spintronic applications. V C 2012 American Institute of Physics.