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Electronic Nature Transition and Magnetism Creation in Vacancy-Defected Ti(2)CO(2) MXene under Biaxial Strain: A DFTB + U Study
[Image: see text] The structural, electronic, and magnetic properties of vacancy defect in Ti(2)CO(2) MXene and the effect of strain have been investigated using the density functional tight-binding (DFTB) approach including spin-polarization with Hubbard onsite correction (DFTB + U). The band gap o...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9686191/ https://www.ncbi.nlm.nih.gov/pubmed/36440157 http://dx.doi.org/10.1021/acsomega.2c05037 |