Evidence for Possible Electronic Contributions to the W(001) Surface Phase Transition

Abstract

The calculated surface generalized susceptibility, determined from ab initio self-consistent thin-film energy bands for the unreconstructed phase of W(001), displays a prominent peak at $\overline{M}$ when matrix elements and local-field corrections are included and supports proposed charge-density-wave interpretations of the observed reconstruction to the $c(2\ifmmode\times\else\texttimes\fi{}2)$ phase. These results are consistent with the Debe and King parallel-shift model and the suggestion that $\mathrm{W}(001)c(2\ifmmode\times\else\texttimes\fi{}2)$-H at room temperature represents an impurity-stabilized substrate reconstruction.