Charge Density and Redox Potential of LiNiO 2 Using Ab Initio Diffusion Quantum Monte Carlo

Charge Density and Redox Potential of LiNiO 2 Using Ab Initio Diffusion Quantum Monte Carlo

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Copyright © 2020 American Chemical Society. We investigate the charge densities, lithium intercalation potentials, and Li-diffusion barrier energies of LixNiO2 (0.0 < x < 1.0) system using the diffusion quantum Monte Carlo (DMC) method. We find an average redox potential of 4.1(2) eV and a Li-...

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Bibliographic Details
Main Authors:	Saritas, Kayahan, Fadel, Eric R, Kozinsky, Boris, Grossman, Jeffrey C
Format:	Article
Language:	English
Published:	American Chemical Society (ACS) 2021
Online Access:	https://hdl.handle.net/1721.1/132551

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