Corpus ID: 203610192

# Oxygen vacancy induced electric polarization changes in Fe,Co-substituted SrTiO$_{3-\delta}$

@article{Cortes2019OxygenVI,
title={Oxygen vacancy induced electric polarization changes in Fe,Co-substituted SrTiO\$\_\{3-\delta\}\$},
author={Emilio A. Cortes and Shyue Ping Ong and Caroline A. Ross and Juan M. Florez},
journal={arXiv: Materials Science},
year={2019}
}
We use density functional theory (DFT) calculations to show that oxygen vacancies ($v_\mathrm{O}$) induce noncentrosymmetric polar structures in SrTi$_{0.75}$Fe$_{0.125}$Co$_{0.125}$O$_{3-\delta}$ (STFC) with $\delta = \{0.125, 0.25\}$, enhance the magnetic moment and give rise to large changes in the electric polarization $\vert\Delta P\vert$. Variations of $\delta$ or oxygen vacancy migration for a given deficiency are shown to be effective mechanisms to tune the ferroic order parameters… Expand

#### References

SHOWING 1-10 OF 36 REFERENCES
Ab initio energetics of LaBO3(001) (B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes
• Physics
• 2009
$\text{La}B{\text{O}}_{3}$ ($B=\text{Mn}$, Fe, Co, and Ni) perovskites form a family of materials of significant interest for cathodes of solid oxide fuel cells (SOFCs). In this paper ab initioExpand
Effect of intrinsic point defects on ferroelectric polarization behavior of SrTiO 3
• Materials Science, Physics
• 2017
The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means ofExpand
Ferroelectricity in [111]-oriented epitaxially strained SrTiO3 from first principles
• Physics, Materials Science
• Physical Review Materials
• 2019
We use first principles density functional theory calculations to investigate the effect of (111) epitaxial strain in the structural and ferroelectric properties of SrTiO$_3$. We find that (111)Expand
Coupling and competition between ferroelectricity, magnetism, strain and oxygen vacancies in AMnO3 perovskites
• Physics, Materials Science
• 2016
We use first-principles calculations based on density functional theory to investigate the interplay between oxygen vacancies, A-site cation size / tolerance factor, epitaxial strain,Expand
Modifying the barriers for oxygen-vacancy migration in fluorite-structured CeO2 electrolytes through strain: a computer simulation study
• Materials Science
• 2012
Static lattice simulation techniques were used to examine the effect of strain on oxygen-vacancy migration in the fluorite-structured oxygen-ion conducting electrolyte CeO2. Activation energies forExpand
Localized electronic states induced by defects and possible origin of ferroelectricity in strontium titanate thin films
Several defect configurations including oxygen vacancies have been investigated as possible origins of the reported room-temperature ferroelectricity of strontium titanate (STO) thin films [Y. S. KimExpand
From ultrasoft pseudopotentials to the projector augmented-wave method
• Physics
• 1999
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for USExpand
Incipient ferroelectricity: A route towards bulk-terminated SrTiO3
• Materials Science, Physics
• Physical Review Materials
• 2019
Perovskite oxides attract increasing attention due to their broad potential in many applications. Understanding their surfaces is challenging, though, because the ternary composition of the bulkExpand
Dielectric to pyroelectric phase transition induced by defect migration
Subjecting strontium titanate single crystals to an electric field in the order of 106 V m−1 is accompanied by a distortion of the cubic crystal structure, so that inversion symmetry vanishes and aExpand
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
• Physics, Medicine
• Physical review. B, Condensed matter
• 1996
An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed. Expand