Rui Patrick Xian, Vincent Stimper, Marios Zacharias, Shuo Dong, Maciej Dendzik, Samuel Beaulieu, Bernhard Schölkopf, Martin Wolf, Laurenz Rettig, Christian Carbogno, Stefan Bauer, Ralph Ernstorfer:
arXiv:2005.10210 [physics.data-an] (2020), pp. 50;
DOI: arXiv:2005.10210 [physics.data-an]
The electronic band structure (BS) of solid state materials imprints the multidimensional and multi-valued functional relations between energy and momenta of periodically confined electrons. Photoemission spectroscopy is a powerful tool for its comprehensive characterization. A common task in photoemission band mapping is to recover the underlying quasiparticle dispersion, which we call band structure reconstruction. Traditional methods often focus on specific regions of interests yet require extensive human oversight. To cope with the growing size and scale of photoemission data, we develop a generic machine-learning approach leveraging the information within electronic structure calculations for this task. We demonstrate its capability by reconstructing all fourteen valence bands of tungsten diselenide and validate the accuracy on various synthetic data. The reconstruction uncovers previously inaccessible momentum-space structural information on both global and local scales in conjunction with theory, while realizing a path towards integrating band mapping data into materials science databases.
The original publication is available by link DOI: ?