Dresden 2017 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 45: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - IV (joint session DS, HL, MA, MM, O, TT, organized by O)
TT 45.7: Talk
Wednesday, March 22, 2017, 12:15–12:30, GER 38
Thermal Renormalization of the Electronic Structure: Trends across Chemical and Structural Space — •Honghui Shang1, Christian Carbogno1, Patrick Rinke2, and Matthias Scheffler1 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin — 2Aalto University, Helsinki, Finland
Advances in electronic structure theory now allow us to compute the renormalization of the electronic structure due to thermal nuclear motion from first principles [1]. In this work, we present a systematic computational assessment of this renormalization for 82 octet binaries in both the zincblende and the rocksalt structure. After validating our computational approach that is based on finite-differences [2] and Fröhlich-type corrections [3] for polar materials, we discuss and analyze the observed trends: For instance, we find that most materials exhibit the expected band-gap reduction upon temperature increase; however, some materials (e.g. CuCl and CdO) do not follow this trend and exhibit the opposite behavior. We discuss the underlying electronic mechanism as well as its dependence on the chemical composition and structure of the material. In this context, also the sensitivity of such calculations with respect to the chosen basis set and exchange-correlation functional (LDA, PBE, HSE06) are critically investigated.
[1] F. Giustino, arXiv:1603.06965 (2016).
[2] G. Antonius, et al. Phys. Rev. Lett. 112, 215501 (2014).
[3] J. P. Nery and P. B. Allen, Phys. Rev. B 94, 115135 (2016).