27 september 2013
Electron Microscopy for Materials Science (EMAT) - Groenenborgerlaan 171 - 2020 Antwerp
11.30 - 12.30 uur
Organisatie / co-organisatie:
Seminar organised by EMAT
Spreker / Speaker: Kirsten Govaerts, EMAT, University of Antwerp
First-principles study of layered, van der Waals bonded systems: an efficient search for Bi-Sb-Te-Se groundstate structures and the quasiparticle band structure of SnO
Computational modeling at the smallest scale provides us understanding and insight in the atomic origin of the macroscopic behavior of materials. Using ab initio techniques, we studied several properties of layered, van der Waals bonded systems. In a first part of my talk I will demonstrate an efficient search method for finding groundstate structures of binary and ternary Bi-Sb-Te-Se alloys. The second part will tackle the well-known Density Functional Theory problem of underestimating the band gap. Using the GW approximation, we find a band gap of SnO that is in good agreement with experimental results.