The extraction from local density approximation-based total-energy calculations of the potential governing the reconstruction of the W(001) surface, and an extensive Monte Carlo simulation investigation, were described. The study was successful in reproducing the qualitative features of this much-studied surface reconstruction; confirming and fully characterizing its order-disorder character. A discrepancy with respect to the measured transition temperature was found and it was concluded that it probably arose from small inaccuracies remaining in the total-energy calculations.

Monte Carlo Study of the W(001) Surface Reconstruction Transition Based on Total-Energy Calculations. L.D.Roelofs, T.Ramseyer, L.L.Taylor, D.Singh, H.Krakauer: Physical Review B, 1989, 40, 9147-54