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 densities of states for (a) perfect KDP calculated using HSE06, (b) perfect KDP calculated using GGA, and (c) defective KDP calculated using HSE06. Solid line indicated by the arrow is defect state. The Fermi energy level is at 0 eV.