Ab initio electronic relaxation times and transport in noble metals

Article

关键词: ELECTRICAL-RESISTIVITY;    PHONON INTERACTIONS;    FERMI SURFACES;    TETRAHEDRON METHOD;    WANNIER FUNCTIONS;    QUASI-PARTICLE;    COPPER;    SILVER;    GOLD;   

DOI  :  10.1103/PhysRevB.94.155105

来源: SCIE

【 摘 要 】

Relaxation times employed to study electron transport inmetals are typically taken to be constants and obtained empirically. Here, we use fully ab initio calculations to compute the electron-phonon relaxation times of Cu, Ag, and Au and find that they vary significantly on the Fermi surface, with values from similar to 15 to 45 fs that are correlated with the Fermi surface topology. We compute room-temperature resistivities in excellent agreement with experiment by combining GW quasiparticle band structures, Wannier-interpolated band velocities, and ab initio relaxation times. We introduce an importance sampling scheme to speed up the convergence of resistivity and transport calculations.

【 授权许可】

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