Mechanism of the linear and nonlinear optical effects of SrAlF_5 and BaMgF_4 crystals

Huang H.; Lin Z.S.; Bai L.He R.Chen C.T.

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Mechanism of the linear and nonlinear optical effects of SrAlF_5 and BaMgF_4 crystals

机译：Mechanism of the linear and nonlinear optical effects of SrAlF_5 and BaMgF_4 crystals

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The electronic properties of SrAlF_5 and BaMgF_4 have been studied using the ab initio plane-wave pseudopotential method. Based on the electronic band structures, the linear and nonlinear optical properties for these crystals are theoretically determined. Both the calculated refractive indices and nonlinear optical effects are in reasonable agreement with the available experimental values. The origin of the nonlinear optical effects is elucidated through a real-space atom-cutting analysis. It is found that in SrAlF_5 crystals the contribution of the (AlF_6) ~(3-) anionic group to both the anisotropy of the linear optical and second harmonic generation effect is dominant while that of the A-site cations Sr~(2+) can be negligible. With the size increase of the A-site cations the contribution of Ba~(2+) for the optical effects in BaMgF_4 become more pronounced and is comparable to that of the (MgF_6) ~(4-) anionic group.

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来源
《Solid State Communications》 |2010年第48期|2318-2321|共4页
作者
Huang H.; Lin Z.S.; Bai L.He R.Chen C.T.;
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作者单位

Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, P.O. Box 2711, Beijing 100190, China;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. Fluoride crystals; C. Electronic structures; D. Linear and nonlinear optical effects; E. First-principles;

Mechanism of the linear and nonlinear optical effects of SrAlF_5 and BaMgF_4 crystals

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