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Precise effective masses from density functional perturbation theory

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Laflamme Janssen, Jonathan [UCL] Gillet, Yannick [UCL] Poncé, Samuel [UCL] Martin, Alexandre [CEA, DAM, DIF France] Torrent, Marc [CEA, DAM, DIF France] Gonze, Xavier [UCL]

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto)transport properties, or band extrema characteristics yielding carrier densities and density of states. Currently, these masses are usually calculated using finite-difference estimation of density functional theory (DFT) electronic band curvatures. However, finite differences require an additional convergence study and are prone to numerical noise. Moreover, the concept of effective mass breaks down at degenerate band extrema. We assess the former limitation by developing a method that allows to obtain the Hessian of DFT bands directly, using density functional perturbation theory. Then, we solve the latter issue by adapting the concept of "transport equivalent effective mass" to the k·p framework. The numerical noise inherent to finite-difference methods is thus eliminated, along with the associated convergence study. The resulting method is therefore more general, more robust, and simpler to use, which makes it especially appropriate for high-throughput computing. After validating the developed techniques, we apply them to the study of silicon, graphane, and arsenic. The formalism is implemented into the abinit software and supports the norm-conserving pseudopotential approach, the projector augmented-wave method, and the inclusion of spin-orbit coupling. The derived expressions also apply to the ultrasoft pseudopotential method.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2016
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 93, no. 20, p. 205147 (2016)
Peer reviewed yes
Publisher American institute of physics
issn 1098-0121
e-issn 1550-235X
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
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Bibliographic reference Laflamme Janssen, Jonathan ; Gillet, Yannick ; Poncé, Samuel ; Martin, Alexandre ; Torrent, Marc ; et. al. Precise effective masses from density functional perturbation theory. In: Physical review. B, Condensed matter and materials physics, Vol. 93, no. 20, p. 205147 (2016)
Permanent URL http://hdl.handle.net/2078.1/174483