V$_2$C-based lithium batteries: The influence of magnetic phase and Hubbard interaction
Fuente:
arXiv
Salvato in:
| Autori principali: | , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2022
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866913217520861184 |
|---|---|
| author | González, Jhon W. Vizcaya, Sanber Morell, Eric Suárez |
| author_facet | González, Jhon W. Vizcaya, Sanber Morell, Eric Suárez |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2204_04764 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | V$_2$C-based lithium batteries: The influence of magnetic phase and Hubbard interaction González, Jhon W. Vizcaya, Sanber Morell, Eric Suárez Materials Science Mesoscale and Nanoscale Physics 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. |
| title | V$_2$C-based lithium batteries: The influence of magnetic phase and Hubbard interaction |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2204.04764 |