Ca May Play an Important Role in the Waveleng Dependence of Laser-induced Damage of KH2PO4 Crystal

摘要

Calcium impurity in potassium dihydrogen phosphate (KDP) was studied by the first-principles simulation method. The relaxed configurations and density of states of KDP crystal with Ca impurity was calculated. Ca can generate an interstitial O-H unit for charge compensation. The band gap of KDP crystal narrowed down to about 3.9eV,indicates that Ca may be a source of the low damage threshold.