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中国物理学会期刊

晶体电光和非线性光学效应的离子基团理论(Ⅳ)——钙钛矿、钨青铜型、LiNbO3型晶体线性极化率计算

CSTR: 32037.14.aps.27.41

AN IONIC GROUPING THEORY OF THE ELECTRO-OPTICAL AND NON-LINEAR OPTICAL EFFECTS OF CRYSTALS (IV)——THE CALCULATION OF LINEAR OPTICAL SUSCEPTIBILITIES IN CRYSTALS OF THE PEROVSKITE AND THE TUNGSTEN BRONZE STRUCTURE TYPES

CSTR: 32037.14.aps.27.41
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  • 本文再次采用氧八面体基团模型及定域化轨道波函数的方法系统地计算了九种钙钛矿、钨青铜型和LiNbO3型晶体的折射率。在未引入任何可调整参量的情况下,计算值与实验值之差仅10%左右。由此可见,氧八面体基团模型及定域化轨道波函数的计算方法不但能在定量上阐明这两种类型材料的电光和非线性光学效应的机理,同时也能阐明光频线性极化率的各种性质。本文的计算还表明,虽然奇次项晶格场是晶体产生电光和非线性光学效应的决定因素,但对线性极化率的影响恰非常小。最后,就定域化轨道方法的可靠性作了某些讨论。

     

    A localized molecular orbital treatment based on an anion coordination octahedron model has been extended to a systematic calculation on the refractive indices of crystals (9 in all) of the perovskite and the tungsten bronze structure types (without in-troducing any adjustable parameters.) It is found that agreement with experimental data is fairly satisfactory while the deviation is ca. 10 percent. As a straightforward ccnsequence to these calculations, we have been able to elucidate the mechanism of the electro-optical and the non-linear optical effects in crystals of these two structure types and give a good estimate of various properties associated with the linear optical susceptibilities within the range of optical frequencies. In addition, it is shown that although the odd-ordered term drystal field is the decisive factor in the electro-optical and the non-linear optical effects, its contribution to the linear optical susceptibilities is, however, rather small. Finally, a brief discussion is made as to the feasibility of the localized molecular orbital method in the treatment of certain problems in the theory of solid state physics.

     

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