Electronic, structural, and optical properties of crystalline yttria
- Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)
- National Laboratory for Surface Science and Institute of Semiconductors, Chinese Academy of Sciences, Beijing, Peoples Republic of (China)
- Max-Planck-Institut fuer Metallforschung, Seestrasse 92, D-70174 Stuttgart (Germany)
The electronic structure of crystalline Y{sub 2}O{sub 3} is investigated by first-principles calculations within the local-density approximation (LDA) of the density-functional theory. Results are presented for the band structure, the total density of states (DOS), the atom- and orbital-resolved partial DOS, effective charges, bond order, and charge-density distributions. Partial covalent character in the Y-O bonding is shown, and the nonequivalency of the two Y sites is demonstrated. The calculated electronic structure is compared with a variety of available experimental data. The total energy of the crystal is calculated as a function of crystal volume. A bulk modulus B of 183 Gpa and a pressure coefficient B{sup {prime}} of 4.01 are obtained, which are in good agreement with compression data. An LDA band gap of 4.54 eV at {Gamma} is obtained which increases with pressure at a rate of dE{sub g}/dP=0.012eV/Gpa at the equilibrium volume. Also investigated are the optical properties of Y{sub 2}O{sub 3} up to a photon energy of 20 eV. The calculated complex dielectric function and electron-energy-loss function are in good agreement with experimental data. A static dielectric constant of {var_epsilon}(0)=3.20 is obtained. It is also found that the bottom of the conduction band consists of a single band, and direct optical transition at {Gamma} between the top of the valence band and the bottom of the conduction band may be symmetry forbidden. {copyright} {ital 1997} {ital The American Physical Society}
- Research Organization:
- Univ. of Missouri, Columbia, MO (United States)
- DOE Contract Number:
- FG02-84ER45170
- OSTI ID:
- 664576
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 56, Issue 23; Other Information: PBD: Dec 1997
- Country of Publication:
- United States
- Language:
- English
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