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First-principles calculations of the electronic structure and phonon dispersion relation of the superconducting compound were performed. This has allowed the calculation of the electron–phonon matrix elements from which the electron–phonon coupling constant was found to be . Application of the Allen–Dynes formula with yielded a superconducting transition temperature of K. The calculated agrees well with the available experimental data and indicates that is an electron–phonon superconductor with intermediate strength electron–phonon coupling.
Bibliographical noteDate of Acceptance: 07/04/2015
- electronic structure
- electron–phonon coupling