Monday, December 11, 2023

Enriching the 2D transition steel borides through MB XMenes (M=Fe, Co, Ir): Robust correlation and magnetism


Lately, two-dimensional (2D) FeSe-like anti-MXenes (or XMenes), composed of late d-block transition steel M and p-block nonmetal X parts, have been each experimentally and theoretically investigated. Right here, we choose three 2D borides FeB, CoB and IrB for a deeper investigation by together with the robust correlation results, as a fertile floor for understandings and functions. In a mix of Hubbard corrected first-principles calculations and Monte Carlo simulations, FeB and CoB are ferro- and anti-ferro magnetic, contrasting with the non-magnetic nature of IrB. The metallic FeB XMene monolayer, superior to most of MXenes or MBenes, reveals strong ferromagnetism, pushed by intertwined direct-exchange and super-exchange interactions between adjoining Fe atoms. The anticipated curie temperature (TC) of FeB monolayer through the Heisenberg mannequin reaches a formidable 425 Okay, with the easy-axis oriented out-of-plane and a excessive magnetic anisotropic vitality (MAE). The transmission spectrum presents the chance of the spin filter. This novel 2D FeB materials is predicted to carry nice promise as an data storage medium and discover functions in rising spintronic gadgets.


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