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1 2014

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Ab-initio studies of thermal and superconducting properties of HfX2 alloys (X = Tc, Re, and Os)

Sathyakumari V S, Sankar S, Mahalakshmi K

Materials Science Poland

2014

Vol. 32, No. 3

324--330

A systematic study of thermal properties such as the Debye temperature, specific heat coefficient, Gruneisen constant, electron-phonon coupling constant and transition temperature have been carried out using the results of electronic band structure and related characteristics, for hafnium superconducting alloys, namely, HfTc2, HfRe2 and HfOs2. Computation of the electronic band structure and associated properties has been carried out using the tight-binding-linear-muffin-tin-orbital (TBLMTO) method within atomic sphere approximation (ASA). The calculated values have been compared with the available results of literature data.