Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session A20: Energy Materials
8:00 AM–10:48 AM,
Monday, March 5, 2018
LACC Room: 308B
Sponsoring Unit: GERA
Chair: Deyu Lu, Brookhaven National Laboratory
Abstract: A20.00007 : Interplay of TM and Ligand Density of States of Li-Ion Battery Cathode Materials and Its Implications on Structure and Spectroscopy
9:36 AM–9:48 AM
The field of rechargeable batteries has gained incredible attention due to Lithium-ion transition metal compounds and their attractive properties such as high energy density and low self-discharge. However, limitations still exist in optimizing cathode material design due to a lack of deep understanding of the physics behind processes that occur during delithiation and their implications on structure and electrochemistry. In this study, we analyze the interplay of TM and ligand orbitals and relative positioning of their density of states using a many-body cluster model. We also use the model to simulate spectroscopy to gain insight on how the interaction of the TM and ligand bands can lead to certain signature features in the spectra and how such features can be directly correlated to structural changes upon delithiation. By analyzing the connection between the simple single-electron picture of density of states and crucial processes that occur during delithiation, we aim to achieve a greater understanding of the fundamental physics of Li-ion cathode materials, in hopes of predicting novel, better performing Li-ion compounds.
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