XVII-ICSMV

Strain effect on Cr2C MXene passivated surfaces: insight from first principles calculations

Not scheduled

1h 30m

Museo Caracol (Ensenada, México)

Oral Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Sandra Julieta Gutierrez Ojeda (Instituto de Fisica, Universidad Nacional Autonoma de Mexico)

Description

structural, electronic and magnetic properties of passivated surface of Two-dimensional Cr2C MXene were studied by Density Functional Theory with spin polarization. The most possible surface termination after synthesis (Cl, F, O2 and OH) were considered. For this study high symmetry sites adsorption were considered and the biaxial and uniaxial strain, from -5% to 5% to represent compressive and tensile strain, were considered in the deformation effect study. Regarding with the electronic and magnetic properties these could be tunable and it could be a good candidate to employed in the spintronic area.

This work was supported by

Correspondence should be addressed to sjulietago@fisica.unam.mx ,moreno@ens.cnyn.unam.mx We thank DGAPA-UNAM projects IG101124, IA100624, and IN101523 for partial financial support. Calculations were performed in the DGTIC-UNAM Supercomputing Center projects LANCAD-UNAM-DGTIC-150, LANCAD-UNAM-DGTIC-368, and LANCAD-UNAM-DGTIC-422.

Reference

...