Open AccessS substituting for P point defect-induced laser damage in KDP crystals
Author(s) -
Kunpeng Wang,
Yan Shi
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.097401
Subject(s) - crystallographic defect , materials science , band gap , crystal (programming language) , laser , charge (physics) , ab initio , molecular physics , density of states , electronic band structure , atomic physics , electronic structure , condensed matter physics , optoelectronics , optics , chemistry , physics , quantum mechanics , computer science , programming language , organic chemistry
In this paper, we present the ab initio calculations of S substituting for P point defects (Sp) in KDP crystal. The electronic structure and the relaxing configuration of Sp are studied. The properties of density of states and band structure of KDP with Sp are discussed. The Sp’s in neutral, ±1, and +2 charge states lead to the formation of an isolated SO4 in KDP and no defect state appearing in the energy gap. However, Sp in the -2 charge states induces defect states in the energy gap and therefore laser-induced damage threshold will be reduced.