Stability, electronic quantum states, and magnetic interactions of Er3+ ions in Ga2⁢O3

Limbu, Yogendra; Paudyal, Hari; Flatté, Michael E.; Paudyal, Durga

doi:10.1103/z9jw-wvzd

Stability, electronic quantum states, and magnetic interactions of Er³⁺ ions in Ga₂⁢O₃

Journal Article · Fri Dec 19 00:00:00 EST 2025 · Physical Review Materials

DOI:https://doi.org/10.1103/z9jw-wvzd· OSTI ID:3011343

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Univ. of Iowa, Iowa City, IA (United States)
Univ. of Iowa, Iowa City, IA (United States); Eindhoven Univ. of Technology (Netherlands)

Here, we report an ab initio study of phase stability, defect formation, electronic structure, and multiple magnetic, Dzyaloshinskii-Moriya, optical, hyperfine, and crystal field interactions in erbium (Er)-doped wide band gap 𝛼- and 𝛽-gallium oxides (Ga₂⁢O₃), critically important to make a foundation for both optoelectronic and quantum information applications. The chemical, structural, mechanical, and dynamical stabilities of the pristine phases are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon frequencies. The phonon dispersions indicate that the Ga-O bonds are uniform in the 𝛼-phase, while they vary in the 𝛽-phase due to the anisotropic polyhedral movement. The defect formation energy analysis confirms that both Er-doped 𝛼- and 𝛽−Ga₂⁢O₃ prefer Er³⁺ (neutral) state. The underestimated band gaps of the pristine phases from standard density functional theory (DFT) calculations as compared to experimental values are corrected by employing the hybrid functional calculations, resulting in the indirect band gaps of 5.21 eV in 𝛼−Ga₂⁢O₃ and 4.94 eV in 𝛽−Ga₂⁢O₃. The site preference energy analysis indicates partial occupation of Er in the octahedral site of Ga. The anisotropic nature of hyperfine tensor coefficients of Er is similar in both phases, which may be due to the occupation of Er in the same octahedral Ga site. On the other hand, the calculated magnetic exchange interaction between two Er dopants is negative for 𝛼 and positive for 𝛽, indicating an antiferromagnetic (AFM) ground state in the former and a ferromagnetic (FM) ground state in the latter. Large values of Dzyaloshinskii-Moriya interactions (DMIs) are obtained along the 𝑥 direction in the 𝛼 and along the 𝑦 direction in the 𝛽. The large DMI may support exotic magnetic textures, a promising direction for spintronic applications. The analysis of dielectric constants and refractive indices of both pristine and Er-doped phases shows a good agreement with available experimental values. The calculated optical anisotropy is slightly higher in 𝛽 than those in 𝛼, which is due to the involvement of lower symmetry in 𝛽. The crystal field coefficients (CFCs) calculated from DFT are used to analyze 4⁢𝑓 multiplets and 4⁢𝑓 −4⁢𝑓 transitions. Thus calculated lowest energy level of the first excited state to the lowest energy level of the ground state is about 1.53 µ⁢m, which is in a good agreement with available experiments, and it falls within the quantum telecommunication wavelength range.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Iowa, Iowa City, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-76SF00515; SC0023393

OSTI ID:: 3011343

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 12 Vol. 9; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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