We describe 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 thereof. Our study is successful in reproducing the qualitative features of this much-studied surface reconstruction, in particular confirming and fully characterizing its order-disorder character. We find and discuss a discrepancy with the measured transition temperature, concluding that it probably arises from remaining small inaccuracies in the total-energy calculations.

• Received 4 May 1989

DOI:https://doi.org/10.1103/PhysRevB.40.9147