Abstract
Potassium nitrate has been studied by accurate DFT calculations. The bulk crystal structure and electronic structure were calculated and compared to previous studies. In addition, the surface stability of various faces was quantified, confirming that the {0 0 1} face has the lowest surface energy of 0.19 Jm−2. Other surfaces terminated by nitrate ions exhibited reconstructions upon relaxation, rotating the ions into an orientation parallel to the surface plane.