BiInO3 phases under asymmetric in-plane strain

Density functional theory is used to study the effect of asymmetric in-plane strain on various BiInO 3 phases. Structural relaxation is carried out to simulate the growth of coherently strained epitaxial films on (001) oriented orthorhombic perovskite substrates. The results are in particular analyz...

Full description

Saved in:
Bibliographic Details
Published in:Journal of materials science 2021-05, Vol.56 (14), p.8406-8414
Main Authors: Herklotz, Andreas, Tippey, Kristin, Huon, Amanda, Koch, Martin M., Dörr, Kathrin, Herklotz, Frank
Format: Article
Language:English
Subjects:
Asymmetry
Ceramics
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Crystallography and Scattering Methods
Density functional theory
Epitaxial growth
Lattice parameters
Lattice vibration
MATERIALS SCIENCE
Perovskites
Phases
Plane strain
Polymer Sciences
Solid Mechanics
Strontium titanates
Substrates
Thin films
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Density functional theory is used to study the effect of asymmetric in-plane strain on various BiInO 3 phases. Structural relaxation is carried out to simulate the growth of coherently strained epitaxial films on (001) oriented orthorhombic perovskite substrates. The results are in particular analyzed with respect to commercially available substrates in order to assess the stabilization of new and fundamentally interesting BiInO 3 phases. We find that a pyroxene-like Pcca phase is energetically more favorable than the bulk-like Pna2 1 structure on standard cubic substrate materials, such as SrTiO 3 . However, the presence of imaginary phonon modes suggests that this phase is dynamically instable. The bulk-like structure instead is stable over a wide range of lattice in-plane strain, but coherent growth requires substrates with unusually large lattice parameters. We suggest the use of lanthanate substrates in order to produce high-quality thin films of the bulk phase. Graphical abstract
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-021-05807-3