Many-Body electronic structure calculations of Eu doped ZnO

Abstract

The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap with europium possessing a formal charge of 2+. On the other hand, the presence of intrinsic defects in ZnO allows intraband $f-f$ transitions otherwise forbidden in atomic europium. This result coorroborates with recently observed photoluminescence in the visible red region [1].

9 pages, 13 Figures

References in corpus (7)

• Quasiparticle band structure based on a generalized Kohn-Sham scheme
• Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
• Predictive GW calculations using plane waves and pseudopotentials
• The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• First-principles DFT+GW study of oxygen vacancies in rutile TiO2
• Comprehensive ab initio study of doping in bulk ZnO with group-V elements

Cited by in corpus (3)

• Can Europium Atoms form Luminescent Centres in Diamond: A combined Theoretical-Experimental Study
• Electronic structure of gadolinium complexes in ZnO in the GW approximation
• GW electronic structure calculations of Co doped ZnO