First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn2PtCo Heusler alloy

Summary The structural, electronic, magnetic, mechanical and thermodynamic properties of the Mn2PtCo Heusler alloy have been investigated in the frame work of density functional theory (DFT). The cohesive energies confirm the Cu2MnAl‐prototype structure of Mn2PtCo with the ferromagnetic phase. The spin polarized electronic band profile of the Mn2PtCo exhibits its metallic character by considering the generalized gradient approximation (GGA) and modified Becke‐Johnson (GGA‐mBJ) approximation in the calculations. The magnetic moment is calculated to ~9 μB and it is in accordance with the Slater‐Pauling rule. From the analysis of mechanical properties the brittle nature is anticipated. Further to seek the applications of Mn2PtCo in device fabrication, the thermodynamic properties like entropy, heat capacity at constant volume, Debye temperature, Gruneisen parameter and thermal expansion coefficient within the temperature and pressure range of 0 to 1000 K and 0 to 24 GPa, respectively have also been estimated. For the first time, d‐group elements constitute full Heusler alloy, Mn2PtCo and its ground state structure found to be Cu2MnAl prototype. The alloy is ferromagnetic (FM) with high magnetic moment value of 9 μB. Heusler alloys are best candidates for device fabrication; therefore, Mn2PtCo is investigated to calculate various thermodynamic parameters like entropy, heat capacity at constant volume, Debye temperature, Gruneisen constant and thermal expansion coefficient under temperature and pressure. The alloy is found mechanically stable and elastically anisotropic, hard and brittle.