Abstract
Two-dimensional materials with intrinsic and robust ferromagnetism and half-metallicity are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. In this study, we predict several M2NTx nitride MXene structures that display these characteristics based on a comprehensive study using a crystal field theory model and first-principles simulations. We demonstrate intrinsic ferromagnetism in Mn2NTx with different surface terminations (T = O, OH, and F), as well as in Ti2NO2 and Cr2NO2. High magnetic moments (up to 9 μB per unit cell), high Curie temperatures (1877 to 566 K), robust ferromagnetism, and intrinsic half-metallic transport behavior of these MXenes suggest that they are promising candidates for spintronic applications, which should stimulate interest in their synthesis.
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