Regensburg 2019 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Poster session I
MM 12.21: Poster
Montag, 1. April 2019, 19:15–20:45, Poster C
Computational study of the electronic properties of electrode materials — •Janis K. Eckhardt1,2, Markus S. Friedrich1,2, Simon Burkhardt1,2, Michael Czerner2,4, Matthias T. Elm1,2,3, Christian Heiliger2,4, and Peter J. Klar1,2 — 1Institut of Experimental Physics I, Heinrich-Buff-Ring 16, 35392 Giessen, Germany — 2Center for Materials Research (LaMa), Heinrich-Buff-Ring 16, 35392 Giessen, Germany — 3Institute of Physical Chemistry, Heinrich-Buff-Ring 17, 35392 Giessen, Germany — 4Institute for Theoretical Physics, Heinrich-Buff-Ring 16, 35392 Giessen
Lithium ion batteries are widely used as power sources in portable electrical applications. In particular with regard to the optimization of existing applications or the development of new technologies, it is necessary to understand the fundamentals of ionic and electronic transport inside the active cathode material. Most scientists are examining cathode materials by using composite electrodes which also contain additives influencing their electrochemical properties. In order to avoid such influences, it is desirable to investigate the electrochemical properties of the pure active material. By performing density functional theory calculations, especially, with focus on equimolar lithium nickel cobalt manganese oxide (NCM-111), it was possible to gather additional information about its electronic structure. The screened Korringa-Kohn-Rostoker method has been employed in these calculations. Density of states calculations with reference to Li1−x[Ni1/3Co1/3Mn1/3]O2 for different amounts of lithium within the crystal structure imply changes of the magnetic moment of the transition metals.