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

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