How does thickness affect magnetic coupling in Ti-based MXenes

Abstract

The magnetic nature of Ti2C, Ti3C2, and Ti4C3 MXenes is determined from periodic calculations within density functional theory and using the generalized gradient approximation based PBE functional, the PBE0 and...

Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO2 Clusters Anchored on the Ti2C MXene Surface

“…On the other hand, the electronic structure representation of the Ti 2 C MXene shows a gapless electronic structure, indicating a metallic character with broad bands occupied band dominated by the contribution of Ti(3 d ) near the Fermi level ( cf . Figure 5c) as in agreement with previous studies [71,74] …”

“…[68] On the other hand, the Ti 2 C (0001) surface with ABC stacking is selected as it constitutes a well-known case. [69][70][71] In all cases, the clean MXene surface is considered. Note also that, even if synthetic conditions leads to functionalized surfaces, it has been experimentally shown that clean surfaces can be prepared.…”

“…Figure 5c) as in agreement with previous studies. [71,74] Upon adsorption, the total DOS of both composited exhibits an overall metallic character (Figures 5d and 5e) with the O(2p) states lying lower with respect to the Fermi level, while the Ti(3d) ones, are around it. In fact, the main contribution to the conduction band states remains dominated by Ti(3d) derived levels.…”

“…Note also that clusters of this size have been experimentally synthetized, and their spectroscopy properties determined [68] . On the other hand, the Ti 2 C (0001) surface with ABC stacking is selected as it constitutes a well‐known case [69–71] . In all cases, the clean MXene surface is considered.…”

The nature of the electronic ground state of M2C (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes

“…31 Indeed, computational investigations recently found that Ti n +1 C n ( n = 1–3) MXenes have an open-shell (or paramagnetic) GS involving antiferromagnetic (AFM) ordering of the two superficial, ferromagnetic (FM), metallic layers. 45,46 In these studies, the low-lying spin polarized electronic states of these systems were also mapped into a Heisenberg spin Hamiltonian and three non-negligible magnetic coupling constants were extracted from total energy differences per formula unit of the corresponding magnetic solutions evidencing the effect of the MXene thickness on the magnetic coupling constants.…”