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)

Contour plots of the differences of electron charge densities for (b) perfect KDP and (c) defective KDP with oxygen vacancy. The plotted plane for (b) and (c) is along the (001) plane and cross the center P atom, as shown in (a). Contour plots of the differences of electron charge densities for (e) perfect KDP and (f) defective KDP with oxygen vacancy, along the plane that contains O–H–O–P chain shown in panel (d). In the contour plots of charge density differences, K, P O, and H atoms are denoted with grey, pink, red, and blue balls. The black rectangles in panels (b) and (c) indicate one unit cell. Solid and dashed lines in panels (b), (c), (e), and (f) correspond to Δ ρ > 0 and Δ ρ < 0, respectively.