Surface-induced truly half-metallicity in VTe with rocksalt structure from first-principles calculations

Abstract

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.

Surface half-metallicity of CrS thin films and perfect spin filtering and spin diode effects of CrS/ZnSe heterostructure

“…The computational details for bulk and thin films of HM systems have been reported in our previous works. 5,23,24 Then, we employ the nonequilibrium Green's function combined with the density functional theory (ATK code) 25 within GGA-PBE 22 to calculate the spin transport properties of the CrS/ZnSe (001) heterostructure. Before computing the spin transport properties, the geometric relaxation of the CrS/ZnSe(001) heterostructure is performed.…”