Hybrid density functional theory for the stability and electronic properties of Fe-doped cluster defects in KDP crystal
Tingting Sui, ChuBin Wan, Mingxia Xu, Xun Sun, Xinguang Xu, Xin Ju
Abstract
The defect state induced by Fe P 2− + V O 2+ cluster defects strengthens the charge transfer along the direction of x in KDP crystal.
Topics & Concepts
Cluster (spacecraft)Density functional theoryCrystal (programming language)Materials scienceDopingCharge (physics)CrystallographyChemical physicsComputational chemistryOptoelectronicsChemistryPhysicsComputer scienceProgramming languageQuantum mechanicsCopper-based nanomaterials and applicationsPorphyrin and Phthalocyanine ChemistryMetal complexes synthesis and properties