Energetics of Hydrogen States in SrZrO3

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  • Yoshino Masahito
    Department of Materials Science and Engineering, Nagoya University
  • Liu Yi
    Department of Materials Science and Engineering, Nagoya University
  • Tatsumi Kazuyoshi
    Department of Materials Science and Engineering, Kyoto University
  • Tanaka Isao
    Department of Materials Science and Engineering, Kyoto University
  • Morinaga Masahiko
    Department of Materials Science and Engineering, Nagoya University
  • Adachi Hirohiko
    Department of Materials Science and Engineering, Kyoto University

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  • Energetics of Hydrogen States in SrZrO<SUB>3</SUB>

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The optimized geometries and formation energies of hydrogen in the perovskite-type oxide, SrZrO3, have been calculated using the density functional theory under the generalized gradient approximation (GGA). The stable hydrogen sites in the oxide are examined with special interests. It is shown that the hydrogen is tightly bound to an oxygen ion and located slightly outside the ZrO6 octahedron in SrZrO3. The O–H bond orientates towards the second-nearest-neighbor oxygen ion, which induces large local displacements of adjacent oxygen ions. For example, the nearest-neighbor oxygen ions tend to approach the hydrogen. The addition of an acceptor dopant, yttrium, modifies such local distortion of oxygen ions around the hydrogen as to increase protonic conductivity. In addition, the calculated hydrogen formation energy shows that the hydrogen behaves as a shallow donor in SrZrO3. The fundamental principles of doping and atmosphere control in proton conducting oxides are also given in view of energetics.

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