First-principle studies of the effects of K vacancy in KDP crystals upon laser-induced damage
This paper presents the ab initio calculations results of K vacancy in KDP crystals.The electronic structures and formation energy as well as the relaxing configuration of K vacancy were detailedly studied.The properties of density of states and band structure on KDP with K vacancy were discussed.The formation energy of K vacancy was calculated to be about 6.5 eV and much lower than that of K interstitial(13.07 eV).The cell parameters increase due to K vacancy and the volume enlargement of cavum surrounded by the neighboring eight O atoms is nearly 3.2%,which is in favor of the transference for K atoms and is benefit for the impurity atoms to fill the cavum in KDP.The increasing of mobility ratio of K induces the increasing of ionic conductivity,therefore laser-induced damage threshold will be decreased.