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полный	информационный	краткий

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Вид документа : Статья из журнала
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Автор(ы) : Kozak V. V., Fedorova N. A., Olshevskaya Ju. S., Kovaleva A. V., Shubin A. A., Tarasov A. S., Varnakov S. N., Ovchinnikov S. G., Tomilin F. N., Avramov P. V.
Заглавие : Nearly flat bands and ferromagnetism in the terminated Mn2C MXene
Место публикации : Comput. Condens. Matter. - 2023. - Vol. 35. - Ст.e00806. - ISSN 23522143 (eISSN), DOI 10.1016/j.cocom.2023.e00806
Примечания : Cited References: 76. - This study was supported by the Russian Science Foundation, project no. 21-12-00226 and the JCSS Joint Super Computer Center of the Russian Academy of Sciences. P.V.A. acknowledges the National Research Foundation of the Republic of Korea grant NRF 2021R1A2C1010455
Аннотация: Using Density Functional Theory and Periodic Boundary Conditions it is shown that the hydroxylated/oxygenated/halogenated Mn2C monolayer is a 2D ferromagnetic material with a local Mn ions magnetic moment of 2.7μв per unit cell. Upon oxygenation the ferromagnetic coupling between Mn ions can be transformed into a superposition of magnetic states. In particular, the intrinsic magnetic moments in the hydroxylated/halogenated Mn2C monolayer can attain up to 6μB per unit cell. It is found that oxygen termination induces flat bands in the band structure, which evidence for the strong electron correlations and could lead to the implementation of exotic quantum phases in 2D crystals and high-temperature superconductivity. Along with the potential of the hydroxylated Mn2C monolayer characterized by the half-metallicity for application in spintronic devices as a perfect spin injector/detector, this material like other conventional MXenes is promising for the use in energy storage, electromagnetic interference shielding, and sensing.
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