First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions
First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions
Haiping LIN (林海平)1(), Janosch M. C. RAUBA2, Kristian S. THYGESEN2, Karsten W. JACOBSEN2, Michelle Y. SIMMONS3, Werner A. HOFER1()
1. Surface Science Research Centre, The University of Liverpool, Liverpool, L69 3BX, UK; 2. Center for Atomic-scale Materials Design, Technical University of Denmark, DK-2800 Lyngby, Denmark; 3. Centre of Quantum Computer Technology, School of Physics, The University of New South Wales, Sydney NSW 2052, Australia
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.
Corresponding Author(s):
null,Email:Haiping.Lin@liverpool.ac.uk; HOFER Werner A.,Email:whofer@liverpool.ac.uk
引用本文:
. First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions[J]. Frontiers of Physics in China, 2010, 5(4): 369-379.
Haiping LIN (林海平), Janosch M. C. RAUBA, Kristian S. THYGESEN, Karsten W. JACOBSEN, Michelle Y. SIMMONS, Werner A. HOFER. First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions. Front Phys Chin, 2010, 5(4): 369-379.
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