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Lattice Dynamics and Superconductivity of RuB2: A First-Principles Study |
| WANG Yue-Qin, YUAN Lan-Feng, YANG Jin-Long |
| Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026 |
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| Cite this article: |
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WANG Yue-Qin, YUAN Lan-Feng, YANG Jin-Long 2008 Chin. Phys. Lett. 25 3036-3039 |
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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
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| Keywords:
74.25.Kc
63.20.Kd
63.20.D-
74.70.Ad
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Received: 25 April 2008
Published: 25 July 2008
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| PACS: |
74.25.Kc
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(Phonons)
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63.20.kd
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(Phonon-electron interactions)
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63.20.D-
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(Phonon states and bands, normal modes, and phonon dispersion)
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74.70.Ad
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(Metals; alloys and binary compounds)
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