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Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies
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Image of FIG. 1.
FIG. 1.

The conventional unit cell with the polyhedra YO (green), GaO (violet), and GaO (blue).

Image of FIG. 2.
FIG. 2.

Calculated total energy versus volume per primitive cell in YGG garnet. Inset shows the pressure dependence of enthalpy.

Image of FIG. 3.
FIG. 3.

The evolution of the distances between the following atoms, Y-O, Ga-O, Ga-O, and Y-Ga with the pressure.

Image of FIG. 4.
FIG. 4.

Pressure evolution of the elastic stiffness coefficients from 0 to 116 GPa. The blue, red, and black lines correspond to C, C, and C, respectively.

Image of FIG. 5.
FIG. 5.

Pressure evolution of the generalized Born stability criteria from 0 to 116 GPa.

Image of FIG. 6.
FIG. 6.

(a) The pressure dependence of direct gap at Γ point and (b) representation of first four conduction bands vs. Pressure at Γ point. At 63.38 GPa, the intersection of first and second CB is showed.

Image of FIG. 7.
FIG. 7.

The band structure of the YGG (a) at 0 GPa and (b) at 75 GPa. The red dashed line is the first conduction band and the blue dashed line is the second conduction band.

Image of FIG. 8.
FIG. 8.

(a) The calculated total DOS and atom-resolved PDOS of YGG at 0 GPa and (b) at 75 GPa. The total DOS is the black curve. The PDOS of Y atoms is the pink curve and that of Ga and Ga atoms correspond to the blue and red curve, respectively, and the PDOS of O atoms is the green curve.


Generic image for table
Table I.

Lattice constant, volume, and bulk properties at 0 GPa of YGG.

Generic image for table
Table II.

Nearest-neighbor distances between atoms at different pressures.

Generic image for table
Table III.

Generalized elastic constants, bulk modulus, isotropic shear modulus, Young's modulus, Poisson's ratio, Zener anisotropy ratio, and B/G ratio at ambient conditions.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies