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Quantum Chemical Modelling of Al-Doped PZT Crystals

Abstract:

Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic phase boundary with the stoichiometry equal to PbZr0.53Ti0.47O3 and the chosen concentration of Al impurity is about 1.5%. A spontaneous occurrence of conducting hole polarons in the upper valence band is observed. The obtained results are discussed in terms of the available experimental data.

Año de publicación:

2006

Keywords:

    Fuente:

    googlegoogle

    Tipo de documento:

    Other

    Estado:

    Acceso abierto

    Áreas de conocimiento:

    • Ciencia de materiales
    • Química teórica

    Áreas temáticas:

    • Química física
    • Química inorgánica
    • Ingeniería y operaciones afines

    Contribuidores:

    Luis Alberto Celi ApoloLuis Alberto Celi Apolo