Fig. 5: Interactions with substrate. | npj Computational Materials

Fig. 5: Interactions with substrate.

From: Exploring stable Lieb lattices in two-dimensional binary metal-inorganic frameworks: a high-throughput screening approach

Fig. 5: Interactions with substrate.

Side views of the optimized structural models of (a) Au2N on Au(001), (b) RuO2 on RuO2(001), and (c) WO2 on WO3(001) substrate. Top views of spin charge density distributions of (d) RuO2 and (e) WO2 on substrate with isosurface values of 0.05 and 0.01 electron/bohr3, respectively. f The simulated specific heat capacity as a function of temperature for RuO2 and WO2 based on Monte Carlo simulations. Projected band structures of (g) Au2N, (h) RuO2, and (i) WO2 Lieb lattice on substrates.

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