DFT-based ab initio study of structural and electronic properties of lithium fluorooxoborate LiB6O9F and experimentally observed second harmonic generation

被引：34

作者：

Andriyevsky, B. ^{[1
,2
]}

Doll, K. ^{[1
,3
]}

Cakmak, G. ^{[1
]}

Jansen, M. ^{[1
]}

Niemer, A. ^{[4
]}

Betzler, K. ^{[4
]}

机构：

[1] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany

[2] Koszalin Univ Technol, Fac Elect & Comp Sci, PL-75453 Koszalin, Poland

[3] TU Braunschweig, Inst Math Phys, D-38106 Braunschweig, Germany

[4] Univ Osnabruck, Fac Phys, D-49076 Osnabruck, Germany

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 12期

关键词：

OPTICAL PARAMETRIC OSCILLATOR; HARTREE-FOCK CALCULATIONS; CRYSTAL-STRUCTURE; PERIODIC-SYSTEMS; BORATE CRYSTALS; 1ST PRINCIPLES; LIB3O5; COEFFICIENTS; GRADIENTS; MECHANISM;

D O I：

10.1103/PhysRevB.84.125112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An ab initio density functional theory-based study of the electronic band structure, the elastic, electric, elastoelectric, and linear and nonlinear optical properties of the new ion conductor LiB6O9F, has been performed. The computed band structure reveals a wide direct band gap. The coefficients of the second order nonlinear susceptibility chi((2)) were found to be comparable to those of KH2PO4. Corresponding experimental investigations of second harmonic generation comply with the respective ab initio calculations.

引用

页数：8

共 13 条

[1] LiB6O9F, the First Lithium Fluorooxoborate - Crystal Structure and Ionic Conductivity
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