Fig. 1: Crystal structure and magnetic configuration.
From: Tunable magnetic coupling of monolayer CrI2 by strain engineering
a Rectangular unit cell of CrI2, with dark blue and orange circles representing Cr and I atoms. The green arrow shows the local xyz coordinate, and J1 and J2 denote first and second nearest-neighbor (NN) exchange couplings. The red arrows highlights these interactions. The red and blue dashed ellipses mark the Cr1-I and Cr2-I interactions considered in the COHP calculation. b Magnetic configurations of FM, AFMS, and AFMZ, with light coral and green arrows indicating spin-up and spin-down, respectively. In the AFMS phase, spins align antiparallel along the b-axis, while in the AFMZ phase, spins alternate antiparallel along the a-axis.
