Published in

American Institute of Physics, Journal of Applied Physics, 4(104), p. 044315, 2008

DOI: 10.1063/1.2956327

Links

Tools

Export citation

Search in Google Scholar

Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations

Journal article published in 2008 by Paul Erhart ORCID, Karsten Albe
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

Abstract

The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\TiØ_3$ based on data obtained from first-principles calculations within density functional theory. The equilibrium point defect concentrations are obtained via a self-consistent determination of the electron chemical potential. This allows to derive charge carrier concentrations for a given temperature and chemical environment and eventually the electrial conductivity. The calculations are in excellent agreement with experimental data if an accidental acceptor dopant level of $10^{17}\,\cm^{-3}$ is assumed. It is shown that doubly charged oxygen vacancies are accountable for the high-temperature $n$-type conduction under oxygen-poor conditions. The high-temperature $p$-type conduction observed at large oxygen pressures is due to barium vacancies and titanium-oxygen di-vacancies under Ti and Ba-rich conditions, respectively. Finally, the connection between the present approach and the mass-action law approach to point defect thermodynamics is discussed. ; Comment: 9 pages, 5 figures