Investigation of Ruthenium based Full-Heusler compound for thermic, spintronics and thermoelectric applications: DFT computation

Abstract

In this paper, we used an ab-initio calculation within the Density Functional Theory (DFT) based on full-potential linearized augmented plane wave (FP-LAPW) method, to compute the magneto-electronic, elastic, thermic and thermoelectric properties of Ru2CrAl Heusler alloy, in L21 cubic structure. We calculated these properties within the general gradient approximation method (GGA) and GGA + U (U: Hubbard parameter). Furthermore, we added the modified Becke–Johnson approximation (mBJ) to study the electronic structure of our compound. The electronic properties show a half-metallic behavior with a real gap at Fermi level (EF) by the GGA and the mBJ approximations, whereas where using the GGA + U approach Ru2CrAl exhibit a near half metallic character with an indirect pseudogap. We also computed the elastic properties using where we found that this compound is mechanically stable. Moreover, we have studied the thermodynamic and thermoelectric properties for different temperatures and pressures. To our knowledge, these properties under study have not yet been measured or calculated; hence, our results serve as a prediction for future studies. The obtained results indicate that this ternary alloy is attractive for materials used in spintronic devices.