First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn 2 PtCo Heusler alloy

Summary The structural, electronic, magnetic, mechanical and thermodynamic properties of the Mn 2 PtCo Heusler alloy have been investigated in the frame work of density functional theory (DFT). The cohesive energies confirm the Cu 2 MnAl‐prototype structure of Mn 2 PtCo with the ferromagnetic phase. The spin polarized electronic band profile of the Mn 2 PtCo 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 μ B 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 Mn 2 PtCo 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.