First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system (1-X)WS_2 - (X)WTe_2. To obtain a converged phase diagram, a ...

A first principles phase diagram calculation, that included van der Waals interactions, was performed for the 3D bulk system (1−𝑋)·𝑀𝑜𝑆2−(𝑋)·𝑀𝑜𝑇𝑒2. Surprisingly, the predicted phase diagram has at least two ordered ...