Determining the Surface Atomic Structure of an Oxygen-Covered W(001) Surface by Solving the Inverse Band-Structure Problem

We used angle-resolved photoemission spectroscopy with synchrotron radiation to experimentally obtain the electronic band structure of the O/W(001) surface at an oxygen coverage of 0.5 monolayers, which showed a p(4×1) low-energy electron diffraction pattern. The theoretical band structures for some p(4×1) models of O/W(001) surfaces with the C2v point group symmetry were calculated by the pseudopotential plane-wave basis method. Then, we solved the inverse band-structure problem by determining the agreement of the theoretical electronic structures of our selected structural models with the experimental k-resolved photoemission spectra, and found that a p(4×1) model of double bridged-oxygen rows showed the best agreement.