Abstract
Yttria-stabilized zirconia (YSZ) is a widely recognized ceramic of distinct electrical, mechanical and optical properties. Although YSZ is an intrinsically paramagnetic solid, it could potentially transform to a magnetic semiconductor by incorporating in its crystalline structure isolated atoms bearing unpaired valence electrons. Based on this hypothesis and motivated by the latest advances on YSZ doped with rare-earth atoms, in the current article we report on the electronic and magnetic properties of YSZ doped with Er3+ ([Xe]4f116s0) cations that comprise three “unpaired” 4f electrons in their ground state electronic configuration. Our computations, conducted on YSZ 6.7 mol% in Y2O3 doped with two different Er3+ concentrations (3.2 and 6.7 mol% in Er2O3), expose that Er3+:YSZ is a stable antiferromagnetic semiconductor (\(S=\frac{3}{2}\) per Er+3) bearing a rather wide band gap of about 5 eV. All results presented and discussed in current report rely on spin–polarized density functional theory (DFT) within the spin resolved generalized gradient approximation (SGGA) for the pure Perdew, Burke and Ernzerhof exchange–correlation functional (PBE) and hybrid version widely referred as PBE0. According to our knowledge, this is the first time that the magnetic properties of Er3+: YSZ materials are reported for any Er+3 concentration.
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Acknowledgements
Part of this work was granted access to the HPC resources of [CCRT/CINES/IDRIS] under the allocations 2019-2020 2020-2021 [A0040807031] made by GENCI (Grand Equipement National de Calcul Intensif). We also acknowledge the “Direction du Numérique” of the “Université de Pau et des Pays de l’Adour” and the Mésocentre de Calcul Intensif Aquitain (MCIA) for the computing facilities provided. H.D. thanks ANR for the one-year postdoc position in project FOIST.
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Denawi, H., Karamanis, P. & Rérat, M. Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations. J Mater Sci 56, 8014–8023 (2021). https://doi.org/10.1007/s10853-021-05793-6
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DOI: https://doi.org/10.1007/s10853-021-05793-6