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DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2

Morgan, Benjamin J.

This repository contains analysis of DFT data that supports the findings reported in Ma et al. Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment, and code for plotting the relevant figures in this paper.

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Publication date:
February 20, 2018
DOI:
10.5281/zenodo.1181873

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Version v1.1 10.5281/zenodo.1188777 Mar 5, 2018
Version v1.0 10.5281/zenodo.1181873 Feb 20, 2018
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