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Density functional study of the stability of various α-Bi2O3 surfaces
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Image of FIG. 1.
FIG. 1.

The bulk structure of α-Bi2O3. Purple: Bi atoms; red: O atoms.

Image of FIG. 2.
FIG. 2.

Band structure (a) and density of states (b) of bulk Bi2O3.

Image of FIG. 3.
FIG. 3.

Ten symmetric terminations of Bi2O3(100) surface. The structure of the top layer is identical to that of the bottom for each termination. Only one repeat unit is shown for each termination and the rest four repeat units are omitted for simplicity and clarity.

Image of FIG. 4.
FIG. 4.

The surface energies of ten terminations of (100) plane. The dotted vertical lines indicate the allowed range of the oxygen chemical potential.

Image of FIG. 5.
FIG. 5.

Side view of six low Miller surfaces of Bi2O3.

Image of FIG. 6.
FIG. 6.

The surface energies before relaxation γ unrel (meV/Å2) vs the surface density of broken short Bi–O bonds SDBBs (bonds nm−2).


Generic image for table
Table I.

The calculated surface energy γ of relaxed T2Bi(I) termination of (100) plane as a function of the repeat units n in the slab. is the energy of bulk; γ is obtained from Eq. (6) .

Generic image for table
Table II.

The area (Å2), surface energies γ (meV/Å2), the surface density of total broken Bi–O bonds (SDBBt, in bonds nm−2), and the surface density of broken short Bi–O bonds (SDBBs) of different stoichiometric low Miller index planes. γ rel and γ unrel refer to the surface energy with and without surface relaxation. For the planes having more than one termination, only the one that has the lowest energy after relaxation is reported.

Generic image for table
Table III.

Interlayer relaxation data for the T2Bi(II) termination of Bi2O3 (100).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional study of the stability of various α-Bi2O3 surfaces