准粒子
从头算
放松(心理学)
从头算量子化学方法
凝聚态物理
费米面
物理
Wannier函数
电子
电子能带结构
电子结构
材料科学
原子物理学
量子力学
超导电性
分子
社会心理学
心理学
作者
Jamal I. Mustafa,Marco Bernardi,Jeffrey B. Neaton,Steven G. Louie
出处
期刊:Physical review
[American Physical Society]
日期:2016-10-05
卷期号:94 (15)
被引量:72
标识
DOI:10.1103/physrevb.94.155105
摘要
Relaxation times employed to study electron transport in metals 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 $\ensuremath{\sim}15$ 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.
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