Abstract
The electronic structure and optical properties of ${\mathrm{KTiOPO}}_{4}$ have been calculated using a first-principles self-consistent method. It is shown that the electronic structure is characterized by localized molecular units of ${\mathrm{TiO}}_{6}$ and ${\mathrm{PO}}_{4}$. Effective-charge calculation shows K and Ti to be highly ionized while P is also positively ionized because of the charge transfer to O atoms. The presence of the short Ti-O bonds in ${\mathrm{KTiOPO}}_{4}$ has a profound effect on its electronic structure. The calculated optical properties and their anisotropy are in good agreement with recent experimental measurement.
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