Description
Rare-earth-doped oxide materials have emerged as a versatile platform for a wide range of
quantum technologies due to their unique optical and magnetic properties [1]. The highly
localized 4f electrons of rare-earth ions are largely shielded from the surrounding crystal
environment, resulting in exceptionally narrow optical transitions and long spin coherence
times. These characteristics make rare-earth-doped oxides promising candidates for
applications including quantum memories, quantum repeaters, single-photon sources, and
quantum transducers that interface optical and microwave quantum systems [2]. In addition to
their relevance for quantum communication, rare-earth-doped oxides are attracting significant
interest for quantum sensing and information processing. Recent experimental studies have
demonstrated Er-doping in CZO up to 20% concentration, controlled through synthesis
temperature and atmosphere composition [3]. Herein, to provide a deeper understanding of this
system, a detailed first-principles investigation of Er-doped CaZrO₃ are performed using
density functional theory with the PBE+U, r²SCAN, and hybrid HSE06 exchange-correlation
functionals, focusing on their thermodynamic stability and electronic structure. In particular,
we compute the formation energies of the dopants across all relevant charge states under
different chemical potential conditions. We further analyse the associated defect-induced
electronic states within the band gap, providing a detailed characterization of their charge-state
dependent electronic structure. These results provide insight into the stability and electronic
activity of Er impurities in CaZrO₃, with implications for their potential use in quantum and
optoelectronic applications. Comparative assessment of PBE+U, r²SCAN, and HSE06
functionals highlights the importance of advanced exchange-correlation treatments in
accurately describing the electronic states introduced by rare-earth dopants.
[1] Zhou, Z.-Q. et al. Laser & Photonics Reviews 2023, 17 (10), 2300257.
[2] Harada, N. et al. Materials Advances 2022, 3 (1), 300–311.
[3] Ruan, F. et al. Ionics 2021, 27 (8), 3511–3520.
Presentation: Poster
| I am the presenting author | Yes |
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