Accurate effective masses from first principles

Laflamme Janssen, Jonathan;Gonze, Xavier
(2014) 19th European Theoretical Spectroscopy Facility Workshop on Electronic Excitations — Location: Zaragoza, Spain (23.September.2014)

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Authors
  • Laflamme Janssen, JonathanUCLouvain
    Author
  • Gonze, Xavierorcid-logoUCLouvain
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Abstract
The accurate ab initio description of effective masses is of key interest in the design of materials with high mobility. However, up to now, they have been calculated using finite-difference estimation of density functional theory (DFT) electronic band curvatures. To eliminate the numerical noise inherent to finite-difference and obtain an approach that is more suitable for material design using high throughput computing, we develop a method allowing to obtain the curvature of DFT bands using Density-Functional Perturbation Theory (DFPT), taking a change of wavevector as a perturbation. Also, preliminary work on the inclusion of G$_0$W$_0$ corrections to DFT bands in our method will be presented.
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Laflamme Janssen, J., & Gonze, X. (2014). Accurate effective masses from first principles. 19th European Theoretical Spectroscopy Facility Workshop on Electronic Excitations, Zaragoza, Spain. https://hdl.handle.net/2078.5/192411