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

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  • Yamamoto Takenori
    Laboratory of Applied Physics, Division of Mechanical Engineering and Materials Science, Faculty of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya, Yokohama 240-8501, Japan
  • Itoh Naoaki
    Laboratory of Applied Physics, Division of Mechanical Engineering and Materials Science, Faculty of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya, Yokohama 240-8501, Japan
  • Isawa Yoshiyuki
    Laboratory of Applied Physics, Division of Mechanical Engineering and Materials Science, Faculty of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya, Yokohama 240-8501, Japan
  • Tanaka Masatoshi
    Laboratory of Applied Physics, Division of Mechanical Engineering and Materials Science, Faculty of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya, Yokohama 240-8501, Japan
  • Ohnishi Shuhei
    NEC Fundamental Research Laboratory, 34 Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan
  • Okuda Taichi
    Synchrotron Radiation Laboratory, Institute for Solid State Physics (SRL-ISSP), The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8581, Japan
  • Harasawa Ayumi
    Synchrotron Radiation Laboratory, Institute for Solid State Physics (SRL-ISSP), The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8581, Japan
  • Kinoshita Toyohiko
    Synchrotron Radiation Laboratory, Institute for Solid State Physics (SRL-ISSP), The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8581, Japan

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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.

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