Journal
CRYSTALS
Volume 11, Issue 6, Pages -Publisher
MDPI
DOI: 10.3390/cryst11060693
Keywords
perovskites; transition metal oxides; defect structures; phase transition; MFP phase; RP phases; density functional theory
Funding
- DFG [DFG 405595647, ZS 120/1-1, GE 1202/12-1, DFG 409743569]
- Helmholtz-Initiative and Networking funds [Ex Net-0028, W2/W3-026]
- Russian Foundation for Basic Research [19-52-12029a]
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This study focused on validating the possible connection between the known Ruddlesden-Popper (RP) phases and the novel concept of migration-induced field-stabilized polar (MFP) phase. Analysis of model structures of RP phases in bulk strontium titanate using density functional theory (DFT) showed that RP phases generally favor MFP formation. Good agreement was found concerning atomic displacements and lattice strain, indicating the potential for RP phases to influence MFP formation.
This work focuses on the validation of a possible connection of the known Ruddlesden-Popper (RP) phases and the novel concept of the migration-induced field-stabilized polar (MFP) phase. To study this subject, model structures of RP phases in bulk strontium titanate are analyzed by means of density functional theory (DFT). The obtained geometries are compared to experimental MFP data. Good agreement can be found concerning atomic displacements in the pm range and lattice strain inferred by the RP phases. Looking at the energy point of view, the defect structures are on the convex hull of the Gibb's free energy. Although the dynamics to form the discussed defect models are not addressed in detail, the interplay and stability of the described defect model will add to the possible structure scenarios within the near-surface region of strontium titanate. As a result, it can be suggested that RP phases generally favor the MFP formation.
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