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Structural, elastic, and vibrational properties of layered titanium dichalcogenides: A van der Waals density functional study
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10.1063/1.4770293
/content/aip/journal/jcp/137/22/10.1063/1.4770293
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4770293

Figures

Image of FIG. 1.
FIG. 1.

Crystal structures of layered titanium dichalcogenide Ti-X2 (X = S, Se, or Te) compounds, with Ti in purple and chalcogen ion in green. The Ti-X2 sheets are separated by vdW gap, in which the Ti sits in the octahedron of chalcongen ions as illustrated in the right panel.

Image of FIG. 2.
FIG. 2.

Schematic illustration of the vibrational modes involving in the layered titanium dichalcogenides.

Tables

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Table I.

Calculated lattice constants (Å) in comparison with experimental measurements.

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Table II.

A comparison of calculated elastic constants (GPa) by the optB86b-vdW functional and previous theoretical work as well as available experimental results. The subscripts indicate the error bars from experiment. The asterisk superscript denotes the result suggested in Ref. 37 based on experimental measurement.

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Table III.

Values of c/a ratio, elastic anisotropic ratio (A i ), and Young's direction-dependent modulus E(100) and E(001) for the layered titanium dichalcogenides

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Table IV.

The zone-center phonon frequencies (cm−1) calculated by the optB86b-vdW functional in comparison with previous theoretical and experimental work.

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/content/aip/journal/jcp/137/22/10.1063/1.4770293
2012-12-14
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural, elastic, and vibrational properties of layered titanium dichalcogenides: A van der Waals density functional study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4770293
10.1063/1.4770293
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