High Spin Polarization and Mechanic Stability of Half-Heusler Compounds: CrFeSn and CrFeGe as a Candidate in the Spin-FETs for Spintronic Applications

In this work, we have performed self-consistent ab-initio calculation using the full-potential muffin-tin orbital method based on density functional theory (DFT), to study the electronic, magnetic and elastic properties of the half-Heusler compounds CrFeSn and CrFeGe with generalized gradient approximation (GGA+U) and mBJ- GGA+U. The magnetic proprieties of CrFeSn and CrFeGe are well defined within mBJ with an exact integer value of magnetic moment, using this approach for the total energy as a function of the strain. We calculate the elastic constants of the compounds studied in their structure which are not yet reported in the C1b structure, and can therefore be realized under ideal experimental circumstances. These alloys seem to be a potential candidate in the spin-FETs for spintronic applications.