2017/07/31 by Søren Smidstrup, Daniele Stradi, Jess Wellendorff +10 · 4 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Basis (linear algebra) #Basis function #Basis set #Computational physics #Computer science #Condensed matter physics #Density functional theory #Electronic and Structural Properties of Oxides #Function (biology) #Geometry #Heterojunction #Layer (electronics) #Materials science #Mathematics #Nanotechnology #Physics #Pseudopotential #Quantum mechanics #Semiconductor #Set (abstract data type) #Slab #Surface (topology) #Surface and Thin Film Phenomena #Topological insulator #Work function #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.96.195309
published as Phys. Rev. B 96, 195309 (2017)
openalex created_date 2017/07/14 · arxiv created 2017/11/01 · openalex publication_date 2017/11/30 · arxiv updated 2017/12/06 · openalex updated_date 2026/08/06
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.