首页|First-Principles Study on Thermal and Electrical Transport Properties of NbGe2 and NbSi2:The Role of Electron-Phonon Coupling
First-Principles Study on Thermal and Electrical Transport Properties of NbGe2 and NbSi2:The Role of Electron-Phonon Coupling
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We investigate coupled electron and phonon transport in NbX2 with X=Ge,Si,where experimental evidence of strong electron-phonon coupling and hydrodynamic transport has been reported.Based on first-principles density functional theory calculations,we measured the thermal and electrical transport properties of the com-pounds.We found that phonon-electron scattering strongly affects phonon thermal conductivity(κph)and leads to a weak temperature dependence of κph instead of a normal inverse temperature dependence when anharmonic three-phonon scattering dominates.In addition,κph contributes to a quarter of the total thermal conductivity,which differs from typical metals in which the total thermal conductivity is predominantly derived from electrons.In contrast to previous numerical research,our electrical resistivity results agree well with the experimental measurements.The anisotropic properties of the transport coefficients are attributed to the electron-phonon dispersion relation.In addition,we found a negligible effect of electron-phonon drag on the transport properties,contrary to the expectation from a strongly coupled electron-phonon fluid.
Gui-Lin Zhu、Man-Yu Shang、Jing-Tao Lü
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School of Physics,Institute for Quantum Science and Engineering and Wuhan National High Magnetic Field Center,Huazhong University of Science and Technology,Wuhan 430074,China
College of Science,China Jiliang University,Hangzhou 310018,China
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