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Ab-initio tight binding models for transport and spectroscopies 
Tuesday, 18 December 2018, 11:00
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Ab-initio tight binding models for transport and spectroscopies

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.

Location ICN2 Seminar Room
Contact This email address is being protected from spambots. You need JavaScript enabled to view it.
https://icn2.cat/en/events/eventdetail/951/ab-initio-tight-binding-models-for-transport-and-spectroscopies

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