New paper on first-principles Green's-function method for surface calculations

Jul 11 2017

Researchers at QuantumWise in collaboration with Aalto University and University of Iceland have developed a new method for the first-principle simulation of surfaces using ATK. arXiv:1707.02141 [cond-mat.mtrl-sci]

The successes of atomistic modeling techniques in describing the chemical and physical properties of surfaces are hampered by the fact that the finite-size slab model, which is currently the workhorse of computational surface science, does not provide a realistic representation of a physically semi-infinite surface. In order to overcome this fundamental limitation, researchers at QuantumWise in collaboration with Aalto University and University of Iceland have developed a state-of-the-art method based on DFT and on the non-equilibrium Green’s function (NEGF) method for the simulation truly semi-infinite surfaces, which has been implemented in ATK 2017.


In a new paper [1], the method is applied to several surface science problems which are challenging to describe using the slab method, such as:

  • The calculation of the work function of transition metals
  • The calculation of surface states in noble metals and topological insulators
  • The calculation of surface band gaps
  • Band alignment in thin-film semiconductor Si|Ge heterostructures
  • Electric field on the adsorption of iodine atoms on Pt(111)

For all these systems, the results obtained with the surface Green’s-function method demonstrate the accuracy of the approach and establish the Green’s-function approach to surface calculations as a superior tool compared to more traditional approaches to surface modeling.

Download and run ATK and VNL!


[1]   S. Smidstrup, D. Stradi, J. Wellendorff, P. Khomyakov, U. Vej-Hansen, M-E. Lee, T. Ghosh, E. Jonsson, H. Jonsson and K. Stokbro, "First-principles Green’s-function method for surface calculations: a pseudopotential localized basis set approach"arXiv:1707.02141 [cond-mat.mtrl-sci]