The conventional unit cell with the polyhedra YO8 (green), GaO4 (violet), and GaO6 (blue).
Calculated total energy versus volume per primitive cell in YGG garnet. Inset shows the pressure dependence of enthalpy.
The evolution of the distances between the following atoms, Y-O, Gatet-O, Gaoct-O, and Y-Gatet with the pressure.
Pressure evolution of the elastic stiffness coefficients from 0 to 116 GPa. The blue, red, and black lines correspond to C44, C12, and C11, respectively.
Pressure evolution of the generalized Born stability criteria from 0 to 116 GPa.
(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.
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.
(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 Gaoct and Gatet atoms correspond to the blue and red curve, respectively, and the PDOS of O atoms is the green curve.
Lattice constant, volume, and bulk properties at 0 GPa of YGG.
Nearest-neighbor distances between atoms at different pressures.
Generalized elastic constants, bulk modulus, isotropic shear modulus, Young's modulus, Poisson's ratio, Zener anisotropy ratio, and B/G ratio at ambient conditions.
Article metrics loading...
Full text loading...