期刊
PHYSICAL REVIEW B
卷 94, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.94.155105
关键词
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资金
- Theory of Materials Program at the Lawrence Berkeley National Laboratory through the Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC02-05CH11231]
- National Science Foundation [DMR-1508412]
- Office of Science, Office of Basic Energy Sciences
- U.S. Department of Energy [DE-AC02-05CH11231]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1508412] Funding Source: National Science Foundation
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.
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