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Using first principles calculations based on the density functional theory and the structural, electronic, and optical properties of the substitution of K elements by Li+, Na+, Mg2+, and Ca2+ in KH2PO4 (KDP) crystals are investigated in depth. This study provides insight into the structural properties of crystals, with particular emphasis on internal chemical bonding effects. It further discusses the impact of H and O defects on the bandgap and optical properties of KDP crystals. Detailed analysis of structural characteristics and comprehensive examination of the effects of chemical bonds contribute to a deeper understanding of the effects of defects on the lattice and electronic structure, revealing potential alterations and their underlying mechanisms. Our investigation focuses on the regulatory role of different defects on the bandgap and optical properties. These comprehensive analyses provide a more thorough understanding of the impact of defects on the properties of KDP crystals, establishing an essential research foundation for further exploration of nonlinear optics crystal potential applications. [ABSTRACT FROM AUTHOR]