Monte Carlo study of the W(001) surface reconstruction transition based on total-energy calculations

Autor:	Singh D, Roelofs Ld, Ramseyer T, Krakauer H, Taylor Ll
Rok vydání:	1989
Předmět:	Physics symbols.namesake Transition temperature Monte Carlo method Dynamic Monte Carlo method symbols Surface structure Statistical physics Total energy Local-density approximation Hamiltonian (quantum mechanics) Surface reconstruction
Zdroj:	Physical Review B. 40:9147-9154
ISSN:	0163-1829
DOI:	10.1103/physrevb.40.9147
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0c88278d9e5b87632ac9ee4fb702963 https://doi.org/10.1103/physrevb.40.9147 Zobrazit plný text záznamu