Ab initio GW electron-electron interaction effects in quantum transport

被引:95
作者
Darancet, Pierre
Ferretti, Andrea
Mayou, Didier
Olevano, Valerio
机构
[1] Inst Neel, CNRS, UPR 2940, F-38042 Grenoble, France
[2] Univ Grenoble 1, F-38042 Grenoble, France
[3] Univ Modena, Dipartimento Fis, I-41100 Modena, Italy
[4] INFM, CNR, S3, Natl Ctr Nanostruct & Biosyst Surfaces, I-41100 Modena, Italy
关键词
D O I
10.1103/PhysRevB.75.075102
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic structure into a nonequilibrium Green's function theory framework. We use an equilibrium non-self-consistent G(0)W(0) self-energy considering both full non-Hermiticity and dynamical effects. The method is applied to a real system, a gold monoatomic chain. With respect to DFT results, the conductance profile is modified and reduced by the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristics appear to be in agreement with experimental results.
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页数:4
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