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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...

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Detalles Bibliográficos
Autores principales:	Sakhraoui, Taoufik, Karlický, František
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
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

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