First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface

Abstract

Articles you may be interested inThe half-metallicity of LiMgPdSn-type quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In): A first-principle study AIP Advances 5, 057157 (2015); 10.1063/1.4921900First-principles study of doping-induced half-metallicity at the (001) surface of full-Heusler alloy Co2VGaA recent experimental study indicates that full-Heusler alloy Co 2 VGa exhibits half-metallic ferromagnetism and the magnetic moment measured at 5 K is independent of high pressure up to 12.1 kbar [T. Kanomata et al. Phys. Rev. B 82, 144415 (2010)]. Using the full potential linearized augmented plane-wave method, we here further investigate the structural, electronic, and magnetic properties of all possible (111) surfaces of Co 2 VGa. Both structural relaxation and calculated surface energy reveal that Ga-terminated surface is more stable than other terminations. From the analysis of the spin-polarized density of states, we find that the half-metallicity confirmed in bulk Co 2 VGa is lost at the Co-terminated surface but still maintained at the V-and Ga-terminated surfaces. Moreover, we also find that the atomic magnetic moments at the (111) surfaces are greatly different from the bulk values. V C 2012 American Institute of Physics. [http://dx.

Preserving stable 100% spin polarization at (111) heterostructures of half-metallic Heusler alloy Co2VGa with semiconductor PbS

“…Hence, most recently, we have investigated the structural, electronic, and magnetic properties of all possible (111) surfaces of Co 2 VGa and found that the half-metallicity confirmed in bulk Co 2 VGa is lost at the Co-terminated surface but still maintained at the V-and Ga-terminated surfaces and that Ga-terminated surface is more stable than other terminations. 20 In this paper, we extend our previous studies on (111) surfaces of Co 2 VGa to its interfaces with semiconductor PbS based on density functional theory. Selecting semiconductor PbS is due to the fact that PbS has a similar structure and good lattice matching with Co 2 VGa (same space group No.…”

“…225 and lower lattice mismatch rate of 2.3% between the lattice constants 5.94 and 5.8033 Å of PbS and Co 2 VGa, respectively). 20,21 Furthermore, our calculations indicate that Co 2 VGa also possesses well half-metallicity at the lattice constant of PbS (not shown). Note that we only consider here (111) heterostructures composed by V-and Ga-terminated surfaces of Co 2 VGa with surfaces of PbS since V-and Ga-terminated surfaces of Co 2 VGa maintain the half-metallicity.…”

Novel Graphene-like Co2VAl (111): Case Study on Magnetoelectronic and Optical Properties by First-Principles Calculations

“…Galanakis and de Groot are pioneers in predicting HM properties of the Husler compounds by the first-principles DFT calculations. , Recently, Co-based full-Heuslers have been of more interest owing to their high magnetic moment and Curie temperature as well as good metallic and semiconducting behavior at majority and minority spins, respectively. − Among these, the thin films of multilayer Co-based full-Heusler alloys are potentially the most promising candidate for spintronic devices, but a fundamental issue is that HM behavior is destroyed or decreased at the film surface or interfaces . In this respect, one would refer to the Galanaki’s efforts on the (001), (111), and Co 2 CrAl (001) and also the (001) and (111) films of the NiMnSb, Co 2 MnGe, and Co 2 MnSi. , However, some studies on the Co 2 FeSi (001) and Co 2 VGa­(111) films have revealed the HM property on their surfaces …”

“…37,38 However, some studies on the Co 2 FeSi (001) and Co 2 VGa-(111) films have revealed the HM property on their surfaces. 39 Co 2 VAl is one of the Co-based full-Heusler compounds that have been reported in various experimental and theoretical reports by different lattice constants (5.7798, 5.766, 5.742 Å), magnetic moments (1.86, 2.0, and 1.92 μ B ), and Curie temperatures (342.7 and 384.81 K). 40−43 Recently, some efforts have been devoted to the (011) and (111) Co 2 VAl films, showing that the Al and V terminations have a 100% spin polarization (full HM).…”