Electronic, structural, and optical properties of crystalline yttria

CORC > 半导体研究所 > 中国科学院半导体研究所 > 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
刊名	physical review b
	1997
卷号	56 期号:23 页码:14993-15000
关键词	POINT-DEFECTS OXIDE Y2O3 ALPHA-AL2O3 NITRIDE
ISSN号	1098-0121
通讯作者	xu yn,univ missouri,dept phys,kansas city,mo 64110 usa.
中文摘要	the 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.
学科主题	半导体物理
收录类别	SCI
语种	英语
公开日期	2010-08-12
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/13312]
专题	半导体研究所_中国科学院半导体研究所（2009年前）
推荐引用方式 GB/T 7714	Xu YN,Gu ZQ,Ching WY. Electronic, structural, and optical properties of crystalline yttria[J]. physical review b,1997,56(23):14993-15000.
APA	Xu YN,Gu ZQ,&Ching WY.(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.