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	First-principles calculation of the second-harmonic-generation coefficients of berate crystals
	Duan, CG; Li, J; Gu, ZQ; Wang, DS
刊名	Physical review b
	1999-10-01
卷号	60期号:13页码:9435-9443
ISSN号	1098-0121
通讯作者	Duan, cg()
英文摘要	We report the calculation of the second-harmonic-generation (shg) coefficients of lib3o5 (lbo), csb3o5 (cbo), and bab2o4 (bbo) using the linearized augmented plane-wave band method in the local-density approximation with a scissors operator that includes the renormalization of the momentum operator. the analysis that is based on the spectral and spatial decomposition of the calculated results reveals that, for the large component of shg coefficients, the dominant source of the optical nonlinearities for these berate crystals is the nonlinear response of the high-lying 2p electrons of oxygen atoms, while the cations play a minor role even in the heavier cs and ba cases, though they dominate the conduction-band minimum. but for the small shg component, the role of the cation became important, particularly when the isolated anionic group has little contribution due to the restriction of the symmetry. in the case of lbo and cbo, due to the linkage of anionic groups, the contributions of off-ring o atoms are almost the same as those of in-ring o atoms. yet for bbo where there is no such linkage, the off-ring o atom plays a much more important role than the in-ring o atom does. we also find that the contribution of the virtual-hole process cannot be ignored as is usually done in the semiconductors case. [s0163-1829(99)05937-8].
WOS关键词	NONLINEAR-OPTICAL SUSCEPTIBILITIES ; 2ND-HARMONIC GENERATION ; ELECTRONIC-STRUCTURE ; CUBIC SEMICONDUCTORS ; FUNCTIONAL THEORY ; BAND-STRUCTURE ; ODD-PERIOD ; LIB3O5 ; BETA-BAB2O4 ; BAB2O4
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000083079200053
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2373846
专题	物理研究所
通讯作者	Duan, CG
作者单位	1.Acad Sinica, Inst Phys, State Key Lab Surface Phys, Beijing 100080, Peoples R China 2.Acad Sinica, Ctr Condensed Matter Phys, Beijing 100080, Peoples R China 3.Fudan Univ, Dept Phys, Surface Phys Lab, Shanghai 200433, Peoples R China 4.Tohoku Univ, Inst Mat Res, Sendai, Miyagi 98077, Japan
推荐引用方式 GB/T 7714	Duan, CG,Li, J,Gu, ZQ,et al. First-principles calculation of the second-harmonic-generation coefficients of berate crystals[J]. Physical review b,1999,60(13):9435-9443.
APA	Duan, CG,Li, J,Gu, ZQ,&Wang, DS.(1999).First-principles calculation of the second-harmonic-generation coefficients of berate crystals.Physical review b,60(13),9435-9443.
MLA	Duan, CG,et al."First-principles calculation of the second-harmonic-generation coefficients of berate crystals".Physical review b 60.13(1999):9435-9443.

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