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Kothalawala, V. N., Sasikala Devi, A. A., Nokelainen, J., Alatalo, M., Barbiellini, B., Hu, T., Lassi, U., Suzuki, K., Sakurai, H., & Bansil, A. (2022). First Principles Calculations of the Optical Response of LiNiO2. Condensed Matter, 7(4), 54. https://doi.org/10.3390/condmat7040054

First principles calculations of the optical response of LiNiO₂

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Author: Kothalawala, Veenavee Nipunika1; Sasikala Devi, Assa Aravindh2; Nokelainen, Johannes1,3;
Organizations: 1Department of Physics, School of Engineering Science, LUT University, FI-53851 Lappeenranta, Finland
2Nano and Molecular Systems Research Unit, Pentti Kaiteran Katu 1, 90570 Oulu, Finland
3Department of Physics, Northeastern University, Boston, MA 02115, USA
4Graduate School of Science and Technology, Gunma University, Kiryu, Gunma 376-8515, Japan
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 0.8 MB)
Persistent link: http://urn.fi/urn:nbn:fi-fe2022093060605
Language: English
Published: Multidisciplinary Digital Publishing Institute, 2022
Publish Date: 2022-09-30
Description:

Abstract

We discuss optical properties of layered Lithium Nickel oxide (LiNiO₂), which is an attractive cathode material for realizing cobalt-free lithium-ion batteries, within the first-principles density functional theory (DFT) framework. Exchange correlation effects are treated using the generalized gradient approximation (GGA) and the strongly-constrained-and-appropriately-normed (SCAN) meta-GGA schemes. A Hubbard parameter (U) is used to model Coulomb correlation effects on Ni 3d electrons. The GGA+U is shown to correctly predict an indirect (system wide) band gap of 0.46 eV in LiNiO₂, while the GGA yields a bandgap of only 0.08 eV. The calculated refractive index and its energy dependence is found to be in good agreement with the corresponding experimental results. Finally, our computed optical energy loss function yields insight into the results of recent RIXS experiments on LiNiO₂.

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Series: Condensed matter
ISSN: 2410-3896
ISSN-E: 2410-3896
ISSN-L: 2410-3896
Volume: 7
Issue: 4
Article number: 54
DOI: 10.3390/condmat7040054
OADOI: https://oadoi.org/10.3390/condmat7040054
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
Subjects:
DFT
LiNiO2
RIXS
cathode materials
optical properties
Article
Funding: This research was supported by the Ministry of Education and Culture (Finland). J.N. is supported by the INERCOM platform at LUT university and Osk. Huttunen Foundation. The work at Northeastern University was supported by the Air Force Office of Scientific Research under award number FA9550-20-1-0322, and benefited from the computational resources of Northeastern University’s Advanced Scientific Computation Center (ASCC) and the Discovery Cluster.
Copyright information: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
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