KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Semiconductor and Material Spectroscopy (SMS) Laboratory
Computational Physics and Materials Science (CPMS)
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AbstractWe use density functional theory to investigate structural and magnetic properties of Gd doped ZnO, accounting for the impurity 4f states using the GGA + U method. (i) We calculate the binding energy of forming [Gd-Gd] dimers, [VO - GdZn] and [VZn - GdZn] complexes and find that while the formation of [VZn - GdZn] is favourable, [GdZn - GdZn] and [VO - GdZn] complexes are less likely to form. Next, (ii) we investigate the spacial arrangement of two (and three) GdZn impurities in a 3 × 3 × 2 supercell and find that the magnetic impurities are energetically favourable when occupying distant lattice sites. Finally, we study the nature of interactions between the magnetic impurities (iii) for Gd in nearest-neighbour and non-nearest-neighbour Zn sites, (iv) in the presence of Zn or O vacancies, and (v) with and without additional charge carriers. Our results show mainly paramagnetic behaviour. In a few cases, e.g. magnetic impurities occupying in-plane nearest-neighbour zinc sites with n-type carrier doping, weak ferromagnetic coupling is observed. This magnetic ordering is of the order of a few meV and can be easily destroyed by thermal fluctuations. We thus expect Gd:ZnO to show paramagnetic behaviour at temperatures approaching room temperature.
SponsorsResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). The authors would like to acknowledge the computational resources provided by KAUST IT Research Computing, and wish to thank C. Kapfer for his continuous support throughout this project.
PublisherRoyal Society of Chemistry (RSC)
JournalJ. Mater. Chem. C