High-pressure elastic anisotropy and superconductivity of hafnium:A first-principles calculation |
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Institution: | 1.Institute of Theoretical Physics and Department of Physics, and Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China;2.Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China;3.Spallation Neutron Source Science Center, Dongguan 523803, China;4.LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China |
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Abstract: | The elastic anisotropy and superconductivity upon hydrostatic compression of α, ω, and β Hf are investigated using first-principle methods. The results of elastic anisotropies show that they increase with increasing pressure for α and ω phases, while decrease upon compression for β phase. The calculated superconducting transition temperatures are in excellent agreement with experiments. Electron-phonon coupling constants (λ) are increasing with pressure for α and ω phases, while decreasing for β phase. For β phase, the large values of λ are mainly due to the obvious TA1 soft mode. Under further compression, the TA1 soft vibrational mode will disappear gradually. |
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Keywords: | first-principles elastic anisotropy superconductivity hafnium |
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