Cooperative oxide-ion conduction in apatite-type lanthanum germanate—A first principles study

Access this Article

Author(s)

    • IMAIZUMI Kouta
    • Department of Materials Science and Engineering, Nagoya University
    • MATSUNAGA Katsuyuki
    • Department of Materials Science and Engineering, Nagoya University|Nanostructures Research Laboratory, Japan Fine Ceramics Center

Abstract

The oxide-ion conduction mechanism in apatite-type lanthanum germanate, La<sub>10</sub>(GeO<sub>4</sub>)<sub>6</sub>O<sub>3</sub>, was theoretically investigated by the nudged elastic band method based on the first-principles calculations and the kinetic Monte Carlo (KMC) method. The dominant conduction process is the cooperative mechanism along the <i>c</i> axis with the lowest potential barrier of 0.64 eV, which is not reported previously in the lanthanum germanate system. The other responsible process was a different type of cooperative mechanism connecting the fast conduction channels with the calculated potential barrier of 0.76 eV. The oxide-ion conductivity and apparent activation energy of 0.71 eV in the crystal was statistically estimated by KMC simulations, which is coincident with the experimentally measured oxide-ion conductivities.

Journal

  • Journal of the Ceramic Society of Japan

    Journal of the Ceramic Society of Japan 125(3), 105-111, 2017

    The Ceramic Society of Japan

Codes

  • NII Article ID (NAID)
    130005401700
  • Text Lang
    ENG
  • ISSN
    1882-0743
  • Data Source
    J-STAGE 
Page Top