Erhart, Paul ; Albe, Karsten (2008)
Modeling the electrical conductivity in BaTiO[sub 3] on the basis of first-principles calculations.
In: Journal of Applied Physics, 104 (4)
doi: 10.1063/1.2956327
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite BaTiO3 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 one to derive charge carrier concentrations for a given temperature and chemical environment and eventually the electrical conductivity. The calculations are in excellent agreement with experimental data if an accidental acceptor dopant level of 1017 cm3 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 divacancies 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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2008 |
| Autor(en): | Erhart, Paul ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Modeling the electrical conductivity in BaTiO[sub 3] on the basis of first-principles calculations |
| Sprache: | Englisch |
| Publikationsjahr: | August 2008 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Applied Physics |
| Jahrgang/Volume einer Zeitschrift: | 104 |
| (Heft-)Nummer: | 4 |
| DOI: | 10.1063/1.2956327 |
| Kurzbeschreibung (Abstract): | The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite BaTiO3 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 one to derive charge carrier concentrations for a given temperature and chemical environment and eventually the electrical conductivity. The calculations are in excellent agreement with experimental data if an accidental acceptor dopant level of 1017 cm3 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 divacancies 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. |
| Freie Schlagworte: | ab initio calculations, barium compounds, carrier density, chemical potential, density functional theory, electrical conductivity, vacancies (crystal) |
| Zusätzliche Informationen: | SFB 595 C1 |
| Fachbereich(e)/-gebiet(e): | DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C1: Quantenmechanische Computersimulationen zur Elektronen- und Defektstruktur oxidischer Materialien DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 15 Aug 2011 12:56 |
| Letzte Änderung: | 05 Mär 2013 09:51 |
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