Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations
نویسندگان
چکیده
Yttria-stabilized zirconia (YSZ) is a widely recognized ceramic of distinct electrical, mechanical and optical properties. Although YSZ an intrinsically paramagnetic solid, it could potentially transform to magnetic semiconductor by incorporating in its crystalline structure isolated atoms bearing unpaired valence electrons. Based on this hypothesis motivated the latest advances doped with rare-earth atoms, current article we report electronic properties Er3+ ([Xe]4f116s0) cations that comprise three “unpaired” 4f electrons their ground state configuration. Our computations, conducted 6.7 mol% Y2O3 two different concentrations (3.2 Er2O3), expose Er3+:YSZ stable antiferromagnetic ( $$S=\frac{3}{2}$$ per Er+3) rather wide band gap about 5 eV. All results presented discussed rely spin–polarized density functional theory (DFT) within spin resolved generalized gradient approximation (SGGA) for pure Perdew, Burke Ernzerhof exchange–correlation (PBE) hybrid version referred as PBE0. According our knowledge, first time Er3+: materials are reported any Er+3 concentration.
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ژورنال
عنوان ژورنال: Journal of Materials Science
سال: 2021
ISSN: ['1573-4803', '0022-2461']
DOI: https://doi.org/10.1007/s10853-021-05793-6