Structural, electronic, elastic, magnetic and thermodynamic properties of Mn(2)LuZ (Z = B, Al, Ga and In) Heusler compounds: A first-principle study

摘要

The study of the structural, electronic, thermodynamic, elastic and magnetic properties of rare-earth based full Heusler alloys Mn(2)LuZ (Z = B, Al, Ga and In) have been carried out using the full-potential linearized muffin-tin orbital method (FP-LMTO), within density functional theory (DFT) and generalized gradient approximation (GGA) for exchange and correlation energy. The electronic properties studied have shown that the compounds have a metallic behavior. We have also computed the mechanical properties where we found these full Heusler compounds are mechanically stable. Using the quasi-harmonic Debye model, the variations of bulk modulus, thermal expansion coefficient, heat capacities, Debye temperature and Gibbs free energy with pressures covering the 0-40 GPa interval and temperatures ranging from 0 to 1500 K were also investigated and in-depth discussed. The calculated properties represent a solid prediction for the Mn(2)LuZ (Z = B, Al, Ga and In) Heusler compounds and are awaiting for experimental concretization.