Fig. 1: Energy evolution and representative configurations of Re0.5Nb0.5(S0.5Se0.5)2 obtained from Monte Carlo simulations. | npj Computational Materials

Fig. 1: Energy evolution and representative configurations of Re0.5Nb0.5(S0.5Se0.5)2 obtained from Monte Carlo simulations.

From: Competing sublattice short-range orders and gap state engineering in multicomponent transition-metal dichalcogenide

Fig. 1: Energy evolution and representative configurations of Re0.5Nb0.5(S0.5Se0.5)2 obtained from Monte Carlo simulations.

a Energy and the corresponding variance for Re0.5Nb0.5(S0.5Se0.5)2 system in six independent MC simulations. b Profile of the energy variation in one typical MC simulation (#mc_4 in (a)), along with top views of the initial and most stable atomic structures of Re0.5Nb0.5(S0.5Se0.5)2 found in the simulation.

Back to article page