Publication Date:
2016-05-26
Description:
Author(s): J. Laflamme Janssen, Y. Gillet, S. Poncé, A. Martin, M. Torrent, and X. Gonze Effective mass calculations are currently based on finite-difference estimations of electronic band curvature (or Hessians). This requires an extra convergence study that can easily reach problematic levels if not carefully monitored. While these issues could be considered hindrances in traditional first-principles calculations, they become more fundamental limitations within the quickly expanding field of high-throughput material design. To eliminate these issues, a new method is developed based on density functional perturbation theory (DFPT) that directly computes the Hessian of DFT bands. The new method includes a generalized k.p formalism within which it is possible to define effective masses at degenerate band extrema. The result is a simulation method of effective masses that is general, robust, and simple to use, which should open new routes in high-throughput material design. [Phys. Rev. B 93, 205147] Published Wed May 25, 2016
Keywords:
Electronic structure and strongly correlated systems
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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