University of Shanghai for Science and Technology
dft, Point defects, Electronic structures, Optical properties, Defect formation energy.
KH2PO4 crystal, First-principles, Optical spectra, Defect clusters
KH2PO4 crystal, First-principles, Non-radiative transitions, Defect complexes
KH2PO4 crystal, First-principles, Atomic chemical potential, Compensation mechanisms, Optical spectrum
DFT, KH2PO4, electronic structure, Optical spectra, Defect cluster