期刊
PHYSICAL REVIEW B
卷 78, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.235420
关键词
-
资金
- Grants-in-Aid for Scientific Research [20613002] Funding Source: KAKEN
We describe the ab initio nonequilibrium Green's function method for electron-transport calculations in nanoscale devices based on the efficient molecular-orbital approach. This is implemented in the density-functional theory code SIESTA with the additional option of including effects originating from electron-phonon coupling. We also derive simple expressions for the conductance and the inelastic electron tunneling spectrum (IETS) based on the rigorous lowest-order expansion formalism. In order to illustrate our method, we have performed calculations of inelastic transport in a linear gold atomic wire and a benzene-dithiol molecule both sandwiched between gold electrodes. In the latter case the leads have been constrained to maintain an overall D-2h symmetry, as typical of both high- and low-conductance systems. The shapes of the IETS, the effect of the temperature, and of the symmetry of the IETS signals are analyzed in details.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据