Erhart, Paul ; Albe, Karsten (2015)
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
In: Computational Materials Science, 103
doi: 10.1016/j.commatsci.2015.02.029
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
A systematic investigation of dopants in tetragonal lead titanate is presented by screening elements from the third period including K, Ca and all 3d3d transition metals. Formation energies and equilibrium transition states are determined by means of density functional theory calculations for both cation sites in the perovskite lattice, which allows us to discriminate between donor and acceptor type behavior. The stability of defect dipoles is determined by calculating the binding energy of transition metal-vacancy complexes. The results reveal that the tendency to substitute the Pb-site rather than the Ti-site monotonically increases going from Ti to Zn. The transition from Ti to Pb substitution depends both on the chemical equilibrium conditions and the position of the Fermi energy. This is most evident for Sc and Zn dopants that in principle can occupy both Pb- and Ti-sites depending on preparation conditions. Except for V all acceptor dopants form defect complexes with oxygen vacancies and thus can form defect dipoles causing hardening as well as aging effects. Defect dipoles involving Pb substitution and oxygen vacancies are found to be unfavorable for all dopants considered here.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2015 |
| Autor(en): | Erhart, Paul ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study |
| Sprache: | Englisch |
| Publikationsjahr: | 1 Juni 2015 |
| Verlag: | Elsevier Science Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Computational Materials Science |
| Jahrgang/Volume einer Zeitschrift: | 103 |
| DOI: | 10.1016/j.commatsci.2015.02.029 |
| Kurzbeschreibung (Abstract): | A systematic investigation of dopants in tetragonal lead titanate is presented by screening elements from the third period including K, Ca and all 3d3d transition metals. Formation energies and equilibrium transition states are determined by means of density functional theory calculations for both cation sites in the perovskite lattice, which allows us to discriminate between donor and acceptor type behavior. The stability of defect dipoles is determined by calculating the binding energy of transition metal-vacancy complexes. The results reveal that the tendency to substitute the Pb-site rather than the Ti-site monotonically increases going from Ti to Zn. The transition from Ti to Pb substitution depends both on the chemical equilibrium conditions and the position of the Fermi energy. This is most evident for Sc and Zn dopants that in principle can occupy both Pb- and Ti-sites depending on preparation conditions. Except for V all acceptor dopants form defect complexes with oxygen vacancies and thus can form defect dipoles causing hardening as well as aging effects. Defect dipoles involving Pb substitution and oxygen vacancies are found to be unfavorable for all dopants considered here. |
| Freie Schlagworte: | Degradation, Electrical and mechanical loading, Defects, Doping, PZT |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung 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 DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 23 Apr 2015 11:25 |
| Letzte Änderung: | 08 Mai 2015 06:39 |
| PPN: | |
| Sponsoren: | This work has been partly supported by SFB 595 “Electrical fatigue in functional materials”., P.E. acknowledges funding from the “Areas of Advanced Materials Science” at Chalmers, the Swedish Research Council in the form of a Young Researcher Grant and the European Research Council in the form of a Marie Curie Career Integration Grant. |
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