Interpretation of the nonlinear optical susceptibility of borate crystals from first principles

被引：39

作者：

Duan, CG ^{[1
]}

Li, J

Gu, ZQ

Wang, DS

机构：

[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

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.59.369

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations of the second-order optical susceptibility are successfully performed for practical borate crystals, namely, LiB3O5, CsB3O5 (CBQ), and BaB2O4, using the linearized augmented plane-wave band method. Spectral and spatial decomposition are proposed to elucidate the role of different ions and different electron states. It is shown, with CBO as an example, that transitions from the high-lying part of occupied O 2p bands, as the initial states, to the conduction band states around the three-coordinated B site dominate in the nonlinear response. [S0163-1829(98)05346-6].

引用

页码：369 / 372

页数：4

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