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Comparing the effects of uniaxial and biaxial strains on the structural stability and electronic structure in wurtzite ZnS
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10.1063/1.4813618
/content/aip/journal/jap/114/2/10.1063/1.4813618
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/2/10.1063/1.4813618

Figures

Image of FIG. 1.
FIG. 1.

Out-of-plane stress and in-plane stress [(a) and (a′)], and elastic constants [(b) and (b′)] as a function of .

Image of FIG. 2.
FIG. 2.

Elastic stability criteria [(a) and (a′)], (GPa) [(b) and (b′)] and (GPa) [(c) and (c′)] as a function of .

Image of FIG. 3.
FIG. 3.

In-plane strain and out-of-plane strain [(a) and (a′)], lattice ratio / [(b) and (b′)], and internal parameter [(c) and (c′)] as a function of . The transition from wurtzite to the graphite-like phase only occurs at (dashed lines). The open symbols refer to the wurtzite phase and the solid ones refer to the graphite-like phase.

Image of FIG. 4.
FIG. 4.

Calculated PBE and HSE band structures at different uniaxial and biaxial : [(a) and (a′)] = −0.18, [(b) and (b′)] = −0.10, [(c) and (c′)] = 0.0, and [(d) and (d′)] = 0.10. The typical calculations are all performed at the HSE06 optimized structures. The structure is graphite-like in panel (a), and the wurtzite in other panels. The VBM is set to zero in each case.

Image of FIG. 5.
FIG. 5.

Uniaxial and Biaxial dependence of the conduction-band minima [(a) and (a′)] and the valence-band maxima [(b) and (b′)] at different points. The open symbols refer to the wurtzite phase and the solid ones refer to the graphite-like phase. The Fermi level is set to zero in each case.

Image of FIG. 6.
FIG. 6.

Calculated PBE and HSE as a function of uniaxial and biaxial . The static PBE electronic structure calculations are performed at the HSE06 optimized structure. The open symbols refer to the wurtzite phase and the solid ones refer to the graphite-like phase.

Tables

Generic image for table
Table I.

Calculated lattice constants (, / and ) and elastic constants , together with the experimental data for comparison.

Generic image for table
Table II.

at various levels of theory for ground-state structure, together with the experimental and other theoretical data for comparison.

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/content/aip/journal/jap/114/2/10.1063/1.4813618
2013-07-12
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparing the effects of uniaxial and biaxial strains on the structural stability and electronic structure in wurtzite ZnS
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/2/10.1063/1.4813618
10.1063/1.4813618
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