The oxygen vacancy in crystal phases of WO(3).

  title={The oxygen vacancy in crystal phases of WO(3).},
  author={Ryan Chatten and Alan V. Chadwick and Aline Rougier and Philip J D Lindan},
  journal={The journal of physical chemistry. B},
  volume={109 8},
The oxygen vacancy in WO(3) has previously been implicated in the electrochromism mechanism in this material. Previous theoretical calculations on the oxygen vacancy in WO(3) have not considered the full range of crystal structures adopted by the material. Here we report studies of the oxygen vacancy in seven crystal phases. The use of a very accurate tungsten plane-wave pseudopotential means that a byproduct of this study is a more detailed and complete picture of undefected WO(3) than… CONTINUE READING

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