Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y₂O₃) doped with Er³⁺ ions from first-principle computations

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.