SEMI OpenIR  > 中国科学院半导体研究所(2009年前)
Electronic, structural, and optical properties of crystalline yttria
Xu YN; Gu ZQ; Ching WY; Xu YN,Univ Missouri,Dept Phys,Kansas City,MO 64110 USA.
1997
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume56Issue:23Pages:14993-15000
AbstractThe electronic structure of crystalline Y2O3 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' 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(g)/dP = 0.012 eV/Gpa at the equilibrium volume. Also investigated are the optical properties of Y2O3 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 epsilon(O)= 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.
metadata_83univ missouri, dept phys, kansas city, mo 64110 usa; chinese acad sci, natl lab surface sci, beijing, peoples r china; chinese acad sci, inst semicond, beijing, peoples r china; max planck inst met forsch, d-70174 stuttgart, germany
KeywordPoint-defects Oxide Y2o3 Alpha-al2o3 Nitride
Subject Area半导体物理
Indexed BySCI
Language英语
Date Available2010-08-12
Document Type期刊论文
Identifierhttp://ir.semi.ac.cn/handle/172111/13312
Collection中国科学院半导体研究所(2009年前)
Corresponding AuthorXu YN,Univ Missouri,Dept Phys,Kansas City,MO 64110 USA.
Recommended Citation
GB/T 7714
Xu YN,Gu ZQ,Ching WY,et al. Electronic, structural, and optical properties of crystalline yttria[J]. PHYSICAL REVIEW B,1997,56(23):14993-15000.
APA Xu YN,Gu ZQ,Ching WY,&Xu YN,Univ Missouri,Dept Phys,Kansas City,MO 64110 USA..(1997).Electronic, structural, and optical properties of crystalline yttria.PHYSICAL REVIEW B,56(23),14993-15000.
MLA Xu YN,et al."Electronic, structural, and optical properties of crystalline yttria".PHYSICAL REVIEW B 56.23(1997):14993-15000.
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