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Nonlinear optical properties of undoped and doped with Zr and Nb KTiOPO4 crystals

The structure of the ferroelectric phase of undoped KTiOPO$_4$ and its solid solutions with zirconium and niobium is studied from first principles within the density functional theory. The second-order nonlinear susceptibility tensor and the spontaneous polarization of these materials are obtained. It is shown that an improvement in nonlinear optical properties of KTiOPO$_4$ upon its doping with Zr and Nb cannot be explained by a systematic change in the composition of crystals and is apparently associated with the occurrence of defects. Possible structures of such defects are discussed.

preprint2016arXivOpen access
A. I. Lebedev
cond-mat.mtrl-sci
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A. I. Lebedev

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