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Structural, electronic, and optical properties of from ab initio calculations
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10.1063/1.2386967
/content/aip/journal/jap/100/10/10.1063/1.2386967
http://aip.metastore.ingenta.com/content/aip/journal/jap/100/10/10.1063/1.2386967

Figures

Image of FIG. 1.
FIG. 1.

Band structures, along high symmetry axis of the BZ, and total density of states (TDOS) for (a) cubic, (b) tetragonal, and (c) monoclinic phases of , as obtained from nonrelativistic calculations. The energy zero was taken at the valence-band maximum, shown by a dashed horizontal line. The main character of the peaks in the TDOS is emphasized.

Image of FIG. 2.
FIG. 2.

Band structures, along high symmetry axis of the BZ, and TDOS for (a) cubic, (b) tetragonal, and (c) monoclinic phases of , as obtained from full-relativistic calculations. The energy zero was taken at the valence-band maximum, shown by a dashed horizontal line. The main character of the peaks in the TDOS is emphasized.

Image of FIG. 3.
FIG. 3.

Imaginary part of the dielectric function, , vs energy for the (a) cubic, (b) tetragonal, and (c) monoclinic phases of , as obtained from full-relativistic calculations. Only in (a), results as obtained from full-relativistic calculations (frel) and nonrelativistic calculations (nrel) are shown, for comparison. The theoretical curves were adjusted by performing a rigid shift upwards in energy to the experimental gap value for the monoclinic phase (Ref. 16).

Image of FIG. 4.
FIG. 4.

Real part of the dielectric function, , vs energy for the (a) cubic, (b) tetragonal, and (c) monoclinic phases of , as obtained from full-relativistic calculations. Only in (a), results as obtained from full-relativistic calculations (frel) and nonrelativistic calculations (nrel) are shown, for comparison. The theoretical curves were adjusted by performing a rigid shift upwards in energy to the experimental gap value for the monoclinic phase (Ref. 16).

Image of FIG. 5.
FIG. 5.

component of the real part of the dielectric function, , for monoclinic , as obtained from full-relativistic FLAPW calculations, together with the experimental results as derived from reflectivity data, extracted from Ref. 24 for two yttria-stabilized samples.

Image of FIG. 6.
FIG. 6.

Reflectivity (in %) vs energy for the (a) cubic, (b) tetragonal, and (c) monoclinic phases of , as obtained from full-relativistic calculations. Only in (a), results as obtained from full-relativistic calculations (frel) and nonrelativistic calculations (nrel) are shown, for comparison. Also shown are the experimental curves, as extracted from French et al. (Ref. 16) (Exp.[1]) and from Camagni et al. (Ref. 24) (Exp.[2]).

Image of FIG. 7.
FIG. 7.

Refraction index vs energy for the (a) cubic, (b) tetragonal, and (c) monoclinic phases of , as obtained from full-relativistic calculations. Only in (a), results as obtained from full-relativistic calculations (frel) and nonrelativistic calculations (nrel) are shown, for comparison.

Image of FIG. 8.
FIG. 8.

Phonon contribution (full circles) to the low-frequency dependence of the real part of the dielectric function, , as obtained from ab initio calculations, parallel to the , , and axes, for monoclinic . The solid line corresponds to a fitting by means of the Lorentz-Drude expression, and was used as a guide to the eyes.

Tables

Generic image for table
Table I.

Band gap energies (in eV) and symmetry of the valence-to-conduction band transition, obtained from the nonrelativistic and full-relativistic calculations for the cubic, tetragonal, and monoclinic phases of .

Generic image for table
Table II.

Valence and conduction band effective masses (in units of the rest free electron mass, ), at relevant symmetry points of the BZ, for the cubic , tetragonal , and monoclinic phases of , as obtained from full-relativistic band structure calculations. In parentheses are the effective mass values as derived from nonrelativistic calculations. , , , , , , and stand for, respectively, hole, electron, heavy-electron, light-electron, heavy-hole, light-hole, and split-off hole effective masses.

Generic image for table
Table III.

Values for the refraction index, at certain energies, as obtained from nonrelativistic and full-relativistic calculations, for tetragonal . For comparison, the experimental results as observed from vuv spectroscopy measurements and extracted from Ref. 16 are shown in the last column . and stand, respectively, for perpendicular and parallel refraction indices to the axis along , one of the lattice constants in the tetragonal lattice.

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/content/aip/journal/jap/100/10/10.1063/1.2386967
2006-11-17
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural, electronic, and optical properties of ZrO2 from ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/100/10/10.1063/1.2386967
10.1063/1.2386967
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