Theoretical Study of the Electronic, Magnetic, Mechanical and Thermodynamic Properties of the Spin Gapless Semiconductor CoFeMnSi

CoFeMnSi has been both experimentally and theoretically proven as a novel spin-gapless semiconductor and resulted in a new research direction in equiatomic full Heusler compounds. Using the first-principles calculation method, we investigated the electronic, magnetic and mechanical properties of CoFeMnSi material in this study. The obtained lattice constant under the LiMgPdSn-type Heusler structure is 5.611 Å and it is fairly consistent with previous experimental results and theoretical calculations. Furthermore, the achieved total magnetic moment of 4 μ_B follows the Slater–Pauling rule as M_total = Z_total − 24, where M_total is the total magnetic moment per formula unit and Z_total is the total valence electron number, i.e., 28 for CoFeMnSi material. We have also examined the mechanical properties of CoFeMnSi and computed its elastic constants and various moduli. Results show CoFeMnSi behaves in a ductile fashion and its strong elastic anisotropy is revealed with the help of the 3D-directional-dependent Young’s and shear moduli. Both mechanical and dynamic stabilities of CoFeMnSi are verified. In addition, strain effects on the electronic and magnetic properties of CoFeMnSi have been investigated, including both uniform and tetragonal strains, and we found that the spin-gapless feature is easily destroyed with both strain conditions, yet the total magnetic moment maintains a good stability. Furthermore, the specific behaviors under various temperatures and pressures have been accessed by the thermodynamic properties with a quasi-harmonic Debye model, including bulk modulus, thermal expansion coefficient, Grüneisen constant, heat capacity and Debye temperature. This comprehensive study can offer a very helpful and valuable reference for other relative research works.