18 December

Ab-initio tight binding models for transport and spectroscopies

Tuesday 18 December 2018, 11:00am

ICN2 Seminar Hall, ICN2 Building, UAB

By Prof. Andrés Botello-Méndez, Instituto de Física, Universidad Nacional Autónoma de México

Short Abstract: The computation of transport and spectroscopic characteristic of materials is of paramount importance to guide materials innovation. However, this is often a computationally intense work if tackled from a first-principles viewpoint, due to the dimensionality of the problem.

In this talk, I will describe the methodology used for extracting effective tight binding parameters from ab-initio DFT calculations using a projection onto maximally localized Wannier functions. The motivation behind this work is to provide accurate tight-binding models to be used in the calculation of transport and spectroscopic properties of 2D materials. The presented methodology has been used to extract an accurate tight binding model for graphene under uniform strain.


Hosted by: CSIC Researcher Prof Pablo Ordejón, Theory and Simulation Group Leader and Director at ICN2