Linear optical properties of defective KDP with oxygen vacancy: First-principles calculations

Chen Xin^a),^b),^c), Zhao Qian-Qian^a),^b), Wang Xiao-Chun†^a),^b), Chen Jun^d), Ju Xin^e)

The primitive cells of (a) perfect KDP crystal and (b) defective KDP with oxygen vacancy. The circled oxygen atom is removed from the perfect structure in order to simulate oxygen vacancy. (c) Local atomic structure of the tetrahedral PO₄ unit. (d) Local atomic structure of the oxygen vacancy in tetrahedral PO₄.