The nature of the electronic ground state of the Ti
2
C MXene is unambiguously determined by making use of density
functional
theory-based calculations including hybrid functionals together with
a stringent computational setup providing numerically converged results
up to 1 meV. All the explored density functionals (i.e., PBE, PBE0,
and HSE06) consistently predict that the Ti
2
C MXene has
a magnetic ground state corresponding to antiferromagnetic (AFM)-coupled
ferromagnetic (FM) layers. A spin model, with one unpaired electron
per Ti center, consistent with the nature of the chemical bond emerging
from the calculations, is presented in which the relevant magnetic
coupling constants are extracted from total energy differences of
the involved magnetic solutions using an appropriate mapping approach.
The use of different density functionals enables us to define a realistic
range for the magnitude of each of the magnetic coupling constants.
The intralayer FM interaction is the dominant term, but the other
two AFM interlayer couplings are noticeable and cannot be neglected.
Thus, the spin model cannot be reduced to include nearest-neighbor
interactions only. The Néel temperature is roughly estimated
to be in the 220 ± 30 K, suggesting that this material can be
used in practical applications in spintronics and related fields.
The relationship between core level binding energy shifts, available through X-ray photoelectron spectroscopy, and chemical bonding is analysed for a series of MXenes, a new family of two-dimensional materials with many applications in nanotechnology.
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...
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