篇目详细内容 |
【篇名】 |
First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions |
【刊名】 |
Frontiers of Physics in China |
【刊名缩写】 |
Front. Phys. China |
【ISSN】 |
1673-3487 |
【EISSN】 |
1673-3606 |
【DOI】 |
10.1007/s11467-010-0133-4 |
【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
【出版年】 |
2010 |
【卷期】 |
5
卷4期 |
【页码】 |
369-379
页,共
11
页 |
【作者】 |
Haiping
LIN (林海平);
Janosch M. C. RAUBA;
Kristian S. THYGESEN;
Karsten W. JACOBSEN;
Michelle Y. SIMMONS;
Werner A. HOFER;
|
【关键词】 |
STM simulation; non-equilibrium Green’s function; Wannier function |
【摘要】 |
The investigation of electron transport processes in nano-scale architectures plays a crucial role in the development of surface chemistry and nano-technology. Experimentally, an important driving force within this research area has been the concurrent refinements of scanning tunneling microscopy (STM) techniques. The theoretical treatment of the STM operation has traditionally been based on the Bardeen and Tersoff–Hamann methods which take as input the single-particle wave functions and eigenvalues obtained from finite cluster or slabs models of the surface-tip interface. Here, we present a novel STM simulation scheme based on non-equilibrium Green’s functions (NEGF) and Wannier functions which is both accurate and very efficient. The main novelty of the scheme compared to the Bardeen and Tersoff–Hamann approaches is that the coupling to the infinite (macroscopic) electrodes is taken into account. As an illustrating example we apply the NEGF-STM method to the Si(001)?(2×1):H surface with sub-surface P doping and discuss the results in comparison to the Bardeen and Tersoff–Hamann methods. |