1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Impact of tensile strain on the oxygen vacancy migration in SrTiO3: Density functional theory calculations
Rent:
Rent this article for
USD
10.1063/1.4809656
/content/aip/journal/jap/113/22/10.1063/1.4809656
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/22/10.1063/1.4809656

Figures

Image of FIG. 1.
FIG. 1.

Schematics of (a) the (001) projection of centrosymmetric unstrained SrTiO, (b) tetragonal SrTiO with bi-axial tensile strain within (001)-plane, showing the displacements and in the oxygen sub-lattice, and (c) bi-axially strained SrTiO indicating the sequence of TiO and SrO (001)-planes parallel to the plane of tension. The oxygen sites 1–4 are within same TiO (001)–plane, and sites 5 and 6 are within the adjacent SrO (001)-plane.

Image of FIG. 2.
FIG. 2.

Projection the TiO-(001) plane showing the in-plane diffusion steps, , and . and are equivalent. Ti ions are labeled, with the remaining sites being oxygen.

Image of FIG. 3.
FIG. 3.

In-plane migration barrier as a function of isotropic, (001) bi-axial tensile strain, for path (Fig. 2 ), each panel showing the results for a different charge state.

Image of FIG. 4.
FIG. 4.

In-plane migration barrier as a function of isotropic, (001) bi-axial tensile strain, for path (Fig. 2 ), each panel showing the results for a different charge state.

Image of FIG. 5.
FIG. 5.

In-plane migration barrier as a function of isotropic, (001) bi-axial tensile strain, for path (Fig. 2 ), each panel showing the results for a different charge state.

Image of FIG. 6.
FIG. 6.

Schematic view showing the four inter-plane migration steps labeled , and . and represent diffusion from the TiO (001)-plane to the adjacent SrO (001)-plane, and diffusion from the SrO (001)–plane to the next TiO (001)-plane are represented by and .

Image of FIG. 7.
FIG. 7.

(a) inter-plane migration NEB profile for the migrating along the path indicated in (b) for 4% strain. (b) shows schematic views for migration between two TiO-planes (sites 1 and 3) via a SrO-plane (site 2). Both diagrams represent processes indicated as followed by .

Image of FIG. 8.
FIG. 8.

Calculated inter-plane migration barriers as a function of in-plane biaxial tensile strain for diffusion along (diamonds) and (triangles), with (a), (c), and (e) representing neutral, +1, and +2 charge states, respectively. For the (open circles) and (squares) the neutral, +1, and +2 charge states are plotted in (b), (d), and (f), respectively. The paths are shown in Fig. 7 . In each plot, the filled circles represent the energy difference between in the TiO and SrO planes, equal to the difference in the forward and reverse barrier heights.

Image of FIG. 9.
FIG. 9.

Schematic views of diffusion process for (a) in-plane diffusion completely within TiO (001)–plane. (b) in-plane diffusion involving both TiO (001) and SrO (001) planes. (c) The inter-plane diffusion. The long Ti-O bonds along [100] and [010] directions are highlighted with yellow colors. The red arrows point to the rate limiting step for each diffusion process.

Tables

Generic image for table
Table I.

Calculated parameters for isotropic bi-axial (001) tensile strained SrTiO. (Å) is the displacement of the oxygen ions along [100] (and [010]) relative to Ti and Sr. is the equilibrium ratio obtained for the ferroelectric distorted structures under strain. Relative energies per formula unit (meV) are calculated relative to cubic, unstrained SrTiO ( ), and relative to biaxially strained, centro-symmetric SrTiO ( ). is the equilibrium ratio for the cubo-symmetric phase.

Generic image for table
Table II.

Diffusion barriers for the rate limiting steps for the in-plane and inter-plane paths shown in Fig. 9 . For in-plane, the values in parentheses refer to path (b). For each value of strain, the value in bold face indicates which in-plane path ((a) or (b)) is lower in energy, and the underline indicates which of (a), (b), or (c) has the lowest barrier. The unstrained values are included for comparison.

Loading

Article metrics loading...

/content/aip/journal/jap/113/22/10.1063/1.4809656
2013-06-13
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Impact of tensile strain on the oxygen vacancy migration in SrTiO3: Density functional theory calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/22/10.1063/1.4809656
10.1063/1.4809656
SEARCH_EXPAND_ITEM