Structural, electronic and magnetic properties of two-dimensional Cr2N MXene under strain were studied. The uniaxial and biaxial strain was considered from -5% to 5 %. The phonon dispersion was calculated, imaginary frequency was not found for biaxial strain however for -5% uniaxial strain the system is unstable. Furthermore, phonon density of states displays an interesting relation between strain and phonon gaps, for positive biaxial strain, the optical bands reduce or increment their distance, although for uniaxial strain display localized bands. The electronic properties of the dynamically stable systems were investigated by calculating the total density of states (DOS) and projected DOS. The DOS calculations showed a metallic and antiferromagnetic behavior of the Cr2N MXene under strain. For uniaxial and biaxial strain the majority contributions at Fermi level is from d orbitals of the Cr nearest of the N atoms along the (110) plane this variation was confirmed by the charge density. On the other hand, if the Cr atoms reduce or increment their self-distance the magnetization alignment changes. These properties extend the potential applications in the spintronics area as long as they can be grown on substrates with high lattice parameters mismatch conserving the magnetic properties.

On the strain effect on Cr2N MXene: Insight from first-principles calculations

ACS Spring 2022

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