V\(_2\)C-based lithium batteries: The influence of magnetic phase and Hubbard interaction

MXenes are a family of two-dimensional materials that could be attractive for use as electrodes in lithium batteries due to their high specific capacity. For this purpose, it is necessary to evaluate magnitudes such as the lithium adsorption energy and the magnitude of the open-circuit voltage for d...

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Bibliographic Details
Published inarXiv.org
Main Authors González, Jhon W, Vizcaya, Sanber, Eric Suárez Morell
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 10.04.2022
Subjects
Antiferromagnetism
First principles
Lithium
Lithium batteries
Open circuit voltage
Parameters
Two dimensional materials
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Summary:MXenes are a family of two-dimensional materials that could be attractive for use as electrodes in lithium batteries due to their high specific capacity. For this purpose, it is necessary to evaluate magnitudes such as the lithium adsorption energy and the magnitude of the open-circuit voltage for different lithium concentrations. In this paper, we show through first principles calculations that in a V\(_2\)C monolayer we must consider the high correlation between the electrons belonging to vanadium to obtain correct results of these quantities. We include this correlation employing the Hubbard coupling parameter obtained by a linear response method. We found that the system is antiferromagnetic and that the quantities studied depend on the magnetic phase considered. Indirectly, experimental results could validate the theoretical value of the theoretical Hubbard parameter.
ISSN:2331-8422
DOI:10.48550/arxiv.2204.04764