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DOE OSTI2020

Materials Data on Mn2VGe by Materials Project

VMn2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight equivalent Mn and six equivalent Ge atoms. All V–Mn bond lengths are 2.50 Å. All V–Ge bond lengths are 2.88 Å. Mn is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ge atoms. All Mn–Ge bond lengths are 2.50 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent V and eight equivalent Mn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Design of a Stable Heusler Alloy with Switchable Metal-to-Half-Metal Transition at Finite Temperature

We report the electronic structure and metallicity of Si-doped Mn2VGe Heusler alloys within the first-principles density-functional theory framework are discussed. Mn2VGe is found to assume two stable structures at (cubic) lattice constants of 5.7 and 6.05 Å, which are well-separated in energy and correspond to half-metallic (low-spin) and metallic (high-spin) phases, respectively. Substitution of Ge by Si reduces the energy difference between these two phases, which become nearly degenerate at an Si concentration of ≈3.125 at% at zero temperature. The analysis shows that the switching between the high- and low-spin phases for this composition can be triggered via a pressure of 2.8 GPa at 300 K. Si-doped Mn 2 VGe can thus provide an ultrafast, low power, cost-effective materials platform for spintronics applications.

36 MATERIALS SCIENCE↗