Ab initio electronic relaxation times and transport in noble metals

被引:58
作者
Mustafa, Jamal I. [1 ,2 ]
Bernardi, Marco [1 ,2 ,3 ]
Neaton, Jeffrey B. [1 ,2 ,4 ,5 ]
Louie, Steven G. [1 ,2 ]
机构
[1] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
[2] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA
[3] CALTECH, Dept Appl Phys & Mat Sci, Pasadena, CA 91125 USA
[4] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA
[5] Kavli Energy NanoSci Inst Berkeley, Berkeley, CA 94720 USA
基金
美国国家科学基金会;
关键词
ELECTRICAL-RESISTIVITY; PHONON INTERACTIONS; FERMI SURFACES; TETRAHEDRON METHOD; WANNIER FUNCTIONS; QUASI-PARTICLE; COPPER; SILVER; GOLD;
D O I
10.1103/PhysRevB.94.155105
中图分类号
T [工业技术];
学科分类号
08 ;
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.
引用
收藏
页数:5
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