摘要We report the first-principles linear response calculations on lattice dynamics and electron-phonon coupling (EPC) of superhard material RuB2. Phonon frequencies and eigenvectors are obtained throughout the whole Brillouin zone. The calculated EPC parameters for the optical phonon modes at Γ indicate that the d electrons of transition metal play the most important role in deciding the superconducting behaviour, and there are sizeable contributions from B p electrons to EPC. Our calculated EPC constant is 0.41, and the estimated superconducting transition temperature Tc is 1.6K using the Coulomb pseudopotential μ*=0.12, in excellent agreement with the
Abstract：We report the first-principles linear response calculations on lattice dynamics and electron-phonon coupling (EPC) of superhard material RuB2. Phonon frequencies and eigenvectors are obtained throughout the whole Brillouin zone. The calculated EPC parameters for the optical phonon modes at Γ indicate that the d electrons of transition metal play the most important role in deciding the superconducting behaviour, and there are sizeable contributions from B p electrons to EPC. Our calculated EPC constant is 0.41, and the estimated superconducting transition temperature Tc is 1.6K using the Coulomb pseudopotential μ*=0.12, in excellent agreement with the
WANG Yue-Qin;YUAN Lan-Feng;YANG Jin-Long. Lattice Dynamics and Superconductivity of RuB2: A First-Principles Study[J]. 中国物理快报, 2008, 25(8): 3036-3039.
WANG Yue-Qin, YUAN Lan-Feng, YANG Jin-Long. Lattice Dynamics and Superconductivity of RuB2: A First-Principles Study. Chin. Phys. Lett., 2008, 25(8): 3036-3039.
2008, Vol. 25 
