Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc2CoZ (Z = Si, Ge, Sn)

Abstract

First principles FPLAPW calculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated materials are stable against decomposition, in ferromagnetic configuration and crystallize in the inverse Heusler structures. The half-metallic properties as function of the variation of unit cell volumes are analysed regarding the fourth main group constituent elements. The electronic structure calculations for Sc2CoSi and Sc2CoSn show half-metallic characters, with indirect band gaps of 0.544 eV and 0.408 eV at optimised lattice parameters of 6.28Ȧ and 6.62Ȧ, respectively. For Sc2CoGe compound, the Fermi energy is not pinned inside the energy band gap from minority density of states, neither for unit cell contraction nor for enlargement. The calculated total magnetic moments are 1µ B /f.u., for all compounds, in agreement with Slater-Pauling rule.

Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study

“…[28][29][30]. In Zr 2 CoZ (Z ¼Al, Ga, In, Si, Ge, Sn, Pb) alloys, the atomic magnetic moments of Z atoms are very small (see Table 2) and only make a small contribution to the total spin moment.…”

Zr-Based Heusler Compounds for Biomedical Spintronic Applications

“…Many Co 2 , Mn 2 , Ti 2 , and Sc 2 -Heusler compounds reported in literature are ferromagnetic [15][16][17][18], ferrimagnetic half-metals [19], or spin gapless semiconductors [20]. Among them, Mn 2 CoAl full-Heusler compound crystallizing in Hg 2 CuTiprototype was extensively studied: theoretically investigated, the structure was experimentally verified by XRD and the electron transport characteristics where obtained by a Physical Properties Measurement System (PPMS) on samples cut from ingots.…”

Thermodynamic Stability, Half-Metallic and Optical Properties of Sc2CoSi [001] Film: a DFT Study

“…The DFT calculations showed that the Sc 2 CoSi composition is a ferromagnetic half-metal with a magnetic moment of 0.999 µ B and a lattice constant of 6.28 Å. [25] In this research, the half-metallic, optical and thermodynamic stability behaviors of bulk and thin films surfaces in [001] direction of Sc 2 CoSi have been studied, which has not been done so far. The application of half-metals in the industry is often in the form of thin films, but one of the problems found in Heusler films is the reduction or elimination of spin polarization at their surfaces.…”