Band structures of RE2O3:Eu (RE = Lu, Y, Sc) from perspective of spin-polarized quasi-particle approximation. (21st June 2021)

• Record Type: Journal Article
• Authors: Chen, ShiJie; Xie, Yaoping; Feng, He; Guo, Haibo
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 29:Number 6(2021)
• Publication Date: 2021-06-21
• Subjects: band structure -- GW approximation -- scintillation crystals -- DOS; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/ac0618
• Languages: English
• ISSNs: 0965-0393

Abstract

Abstract: Eu-doped rare earth sesquioxides RE2 O3 :Eu (RE = Lu, Y, Sc) exhibit subtle difference in scintillation processes, for which impurity levels play an important role but are difficult to assess computationally due to localized f-electrons and itinerant spd-electrons in the materials. Unpaired electrons of dopant Eu 3+ ions also render complexity to these systems. In this study we calculated band structures of pure and Eu-doped RE2 O3 using quasi-particle GW approximation with collinear spin polarization based on density functional theory. The band structures were similar across the three host material systems, varying with spin component and dopant's lattice site. Only the majority-spin states are responsible for the scintillation process, whereas the minority-spin states are entangled with the hosts' low-energy conduction bands. The materials' afterglow behavior was explained in terms of the positions of 4f orbitals and electron traps, as well as thermodynamics of the doping systems.