Effect of interstitial hydrogen on structural and electronic properties of BaTiO<inf>3</inf>


Abstract:

We investigate the geometry and electronic structure of an interstitial H atom in the BaTiO3 crystal considering both cubic and tetragonal crystallographic lattices. A quantum-chemical method based on the Hartree-Fock formalism is used throughout the study. Interstitial H is found to bind to one of the O atoms, forming the so-called OH group. At equilibrium, the O-H distances are found to be 0.89 and 0.91 Å for cubic and tetragonal lattices respectively. The performed automated geometry optimization procedure of the defective region shows considerable outward movements of atoms closest to the impurity. The role of the H impurity in ferroelectric polarization in the BaTiO3 crystal is analysed using the results obtained in connection with the available experimental data on ferroelectric perovskites.

Año de publicación:

2002

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Cerámico
    • Ciencia de materiales
    • Ciencia de materiales

    Áreas temáticas:

    • Cristalografía
    • Ingeniería y operaciones afines
    • Tecnología cerámica y afines