KH2PO4 crystal, First-principles, Optical spectra, Defect clusters
KH2PO4 crystal, First-principles, Non-radiative transitions, Defect complexes
DFT, defect cluster AlK-VH, KDP, Laser damage threshold, Electronic structure, optical spectrum
KDP, FNV scheme, band edge correct, oxygen defect, first-principles, Optical properties
Density functional theory, Self-trapped hole, Delocalized hole, Electronic structures, Optical spectrum
KH2PO4 crystal, First-principles, Atomic chemical potential, Compensation mechanisms, Optical spectrum
DFT, KH2PO4, electronic structure, Optical spectra, Defect cluster
KH2PO4 crystals, Electronic structures, DFT+U, Optical spectrum, Point defects, Self-trapped hole
DFT, Point defects, Electronic structures, Optical properties, Defect formation energy