Accurate effective masses from first principles
(2015) APS March Meeting 2015 — Location: San Antonio, TX, USA (2.March.2015)
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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, the inclusion of G$_0$W$_0$ corrections to DFT bands in our method will be presented.
- Affiliations
Citations
Laflamme Janssen, J., & Gonze, X. (2015). Accurate effective masses from first principles. APS March Meeting 2015, San Antonio, TX, USA. https://hdl.handle.net/2078.5/191694