Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge IV (joint session O/CPP/DS/TT)

CPP 28.2: Vortrag

Dienstag, 2. April 2019, 14:30–14:45, H9

High-throughput simulations of complex band structure — •Emanuele Bosoni and Stefano Sanvito — School of Physics and CRANN, Trinity College Dublin, College Green, Dublin 2

The Complex Band Structure (CBS) generalizes the conventional band structure of a material by considering wave-vectors with complex components. The CBS extends the description of the allowed states of a material beyond the bulk propagating states, including in the picture the evanescent wave-functions that grow or decay from one unit cell to the next. Even though these latter states are forbidden by translational symmetry, they become important when this is broken via, for example, an interface. In the past, many studies made use of CBS calculations in order to confirm or motivate experimental findings, but only recently we see some efforts to give an unified prospective to the study of this quantity [1]. Moreover, the growth in recent years of high-performance computational resources available at relatively low cost opens the possibility to make a systematic, high-throughput, study of the CBS within the Density Functional Theory (DFT) framework.

In this contribution we will present our implementation of the Transfer Matrix Method [1] for the calculation of the CBS within the DFT code Siesta [2] and we will explain challenges and benefits of the high-throughput approach. We will present a proof of concept example in which we calculated the CBS for a set of materials and we will conclude explaining the relevance of our project in the field of spintronics.

[1] Reuter M. G., J. Phys.: Condens. Matt. 29, 053001 (2017)

[2] J. M. Soler et al., J. Phys.: Condens. Matt. 14, 2745 (2002)