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First-principles study of negative thermal expansion in zinc oxide
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10.1063/1.4817902
/content/aip/journal/jap/114/6/10.1063/1.4817902
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/6/10.1063/1.4817902

Figures

Image of FIG. 1.
FIG. 1.

Ab initio calculation of (a) phonon dispersion curves, and (b) vibrational density of states for the wurtzite structure at the equilibrium volume. The triangles and circles in (a) represent INS data taken from Refs. , respectively.

Image of FIG. 2.
FIG. 2.

Ab initio calculation of (a) phonon dispersion curves, and (b) vibrational density of states for the zinc-blende structure at the equilibrium volume.

Image of FIG. 3.
FIG. 3.

Calculated mode Grüneisen parameters for (a) the wurtzite structure, and (b) the zinc-blende structure as a function of frequency. All the mode Grüneisen parameters of the optical phonons above the gap are shown by the open spheres, and different colors correspond to different modes.

Image of FIG. 4.
FIG. 4.

Calculated mode Grüneisen parameters along high-symmetry directions for (a) the wurtzite structure, and (b) the zinc-blende structure. The data for optical phonons above the band gap are not shown.

Image of FIG. 5.
FIG. 5.

Calculated and experimental volume thermal expansion in ZnO. The experimental data for wurtzite structure are taken from Ref. .

Image of FIG. 6.
FIG. 6.

Schematic diagrams of the phonon eigenvectors at the Γ, H, A, and M points for the wurtzite structure. For each mode, the wave vector, energy, and Grüneisen parameter are indicated below each plot.

Image of FIG. 7.
FIG. 7.

Schematic diagrams of the phonon eigenvectors at the L and K points for zinc-blende structure. For each mode, the wave vector, energy, and Grüneisen parameter are indicated below each plot.

Tables

Generic image for table
Table I.

Calculated equilibrium volume per unit formula at zero pressure , lattice parameters and , internal parameters and , and bulk modulus for the wurtzite and zinc-blende phases together with experimental data reported in the literatures.

Generic image for table
Table II.

Calculated phonon frequencies and mode Grüneisen parameters at gamma points for the wurtzite and zinc-blende structures. Those are compared with previous data.

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/content/aip/journal/jap/114/6/10.1063/1.4817902
2013-08-09
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of negative thermal expansion in zinc oxide
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/6/10.1063/1.4817902
10.1063/1.4817902
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