Berlin 2005 – scientific programme

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O: Oberflächenphysik

O 11: Elektronische Struktur I

O 11.3: Talk

Friday, March 4, 2005, 16:15–16:30, TU EB420

Electronic structure of Li-inserted V₆O₁₃ battery cathodes: rigid band behaviour and effects of hybridization — •V. Eyert¹, U. Schwingenschlögl¹, T. Schmitt², and L.-C. Duda² — ¹Institut für Physik, Universität Augsburg — ²Department of Physics, Uppsala University

The electronic properties of Li_xV₆O₁₃ battery cathodes are studied by means of resonant soft x-ray emission spectroscopy and ab initio calculations as based on density functional theory using the augmented spherical wave (ASW) method. For x = 0, …, 6 we observe both experimentally and theoretically a rather rigid shift of the V 3d bands centered about the Fermi energy. However, lithiation leads to an overall weakening of the V 3d -O 2p hybridization. These findings conform with the observed high crystal structure stability upon insertion of Li, which is essential for the desired use as a battery cathode material.