Large polarization and dielectric response in epitaxial SrZrO3 films.
Phys Chem Chem Phys
; 18(11): 7680-7, 2016 Mar 21.
Article
em En
| MEDLINE
| ID: mdl-26908044
ABSTRACT
First-principles calculations are performed to investigate the ferroelectric and dielectric properties of (001) epitaxial SrZrO3 thin films under misfit strain. A rich phase diagram is predicted. By condensing the polar instability, the ferroelectric Pmc21 and Ima2 phases can coexist under tensile strain (about 3.7%-5.2%/5.7%). Combining in-plane ferroelectric (FExy) and out-of-plane in-phase antiferrodistortive (IAFDz) modes, another new Pmc21 state (P > 56 µC cm(-2)) occurs with increase in the tensile strain. The paraelectric I4/mcm and ferroelectric P4mm phases emerge around -3.2%/-3.7% and -6.4%/-7.4% compressive strain, respectively. The former exhibits an intense out-of-plane dielectric response, while the latter possesses a rather large polarization (â¼ 110 µC cm(-2)). The large polarization and dielectric response are discussed in relationship to strain-driven structural distortion.
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Bases de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2016
Tipo de documento:
Article