Second harmonic generation responses of KH(2)PO(4): importance of K and breaking down of Kleinman symmetry.
Second harmonic generation responses of KH(2)PO(4): importance of K and breaking down of Kleinman symmetry.
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KH2PO4 的二次谐波产生响应：K 的重要性和克莱曼对称性的破缺
作者：
采用第一性原理密度泛函理论（DFT）计算了KH 2 PO 4（KDP）顺电相和铁电相的二次谐波响应，并利用原子响应理论（ART）分析了单个原子对二次谐波响应的贡献.我们发现，静态极化的发生并没有增强的铁电KDP的SHG响应，并且Kleinman对称性是合理的以及服从顺电相，但不为铁电相，尽管后者具有较大的带隙。这很可能是由于铁电相具有比顺电相更低的对称性局部结构。单个K+离子对SHG响应的贡献与单个O2−离子相当。O2−和K+离子的贡献主要来自电子结构的可极化部分，即O-2 p非键态的价带和K-3d态的导带。
The second harmonic generation (SHG) responses of the paraelectric and ferroelectric phases of KH2PO4 (KDP) were calculated by first-principles density functional theory (DFT) calculations, and the individual atom contributions to the SHG responses were analyzed by the atom response theory (ART). We show that the occurrence of static polarization does not enhance the SHG responses of the ferroelectric KDP, and that the Kleinman symmetry is reasonably well obeyed for the paraelectric phase, but not for the ferroelectric phase despite that the latter has a larger bandgap. This is caused most likely by the fact that the ferroelectric phase has lower-symmetry local structures than does the paraelectric phase. The contribution to the SHG response of an individual K+ ion is comparable to that of an individual O2− ion. The contributions of the O2− and K+ ions arise overwhelmingly from the polarizable parts of the electronic structure, namely, from the valence bands of the O-2p nonbonding states and from the conduction bands of the K-3d states.
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