Hydrogen bonded (HB) ferroelectrics have attracted wide and sustained interest for several decades, because of the continuing controversy over the nature of the phase transition, their technological importance, and their use as convenient systems in which to study hydrogen bonding. Potassium dihydrogen phosphate, KH2PO4 (KDP), the prototype of this family of HB ferroelectrics is an important nonlinear optical material with many applications in laser physics, such as the various high-power large-aperture laser systems located at the National Ignition Facility. A key feature of the crystal structure of KDP is covalently bonded molecular PO4 units linked by a network of O-H-O bonds. The purpose of this work is: 1) to investigate the underlying atomic and electronic structure responsible for the ferroelectric transition and 2) the study the effect of the charge state on the stability and defect reactions of the H interstitial and H vacancy in the KDP system.
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