The electronic, thermal and superconducting properties of ZrX2 alloys (X = V, Re, and Os): an ab initio study
V.S. Sathya Kumari, S. Sankar and K. Mahalakshmi
A systematic study of thermal properties such as the Debye temperature, specific heat coefficient, electron-phonon coupling constant and transition temperature have been carried out using the results of electronic band structure and related characteristics, for the of hafnium superconducting alloys, namely, ZrV2, ZrRe2 and ZrOs2. Computation of electronic band structure and associated properties has been carried out using the tight-binding-linear–muffin-tin-orbital (TB-LMTO) method within atomic sphere approximation (ASA). The calculated values are compared with the available result of literature data.
Keywords: TB-LMTO: Debye temperature; specific heat coefficient; electronphonon coupling constant; superconducting transition temperature