First-Principles Study the Electronic and Thermodynamic Properties for CoBi3 Superconductor

The electronic, elastic, and thermodynamic properties of CoBi3 superconductor are investigated by means of first-principles calculations along with the quasi-harmonic Debye model. Our results reveal that the calculated lattice constants are in good agreement with the experimental data. The electronic density of states (DOS) in the vicinity of the Fermi level are dominated by Co- 3d and Bi- 6p states, which are crucial for superconductivity. The elastic constants of CoBi3 superconductor are calculated, and the bulk modulus, shear modulus, and Young’s modulus have been evaluated. In addition, the ductility behavior is also predicted. Finally, using a quasi-harmonic Debye model, the Debye temperature, the heat capacity, the coefficient of thermal expansion, and the Grüneisen parameter are obtained.