Stability, electronic quantum states, and magnetic interactions of  Er3+ ions in Ga2O3

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

doi:10.48550/arxiv.2503.12194

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Stability, electronic quantum states, and magnetic interactions of Er3+ ions in Ga2O3

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Stability, electronic quantum states, and magnetic interactions of Er3+ ions in Ga2O3

Yogendra Limbu, Hari Paudyal, Michael E Flatté and Durga Paudyal

ArXiV.org

Cornell University

03/15/2025

DOI: 10.48550/arxiv.2503.12194

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Preprint (Author's original)This preprint has not been evaluated by subject experts through peer review. Preprints may undergo extensive changes and/or become peer-reviewed journal articles. Open Access

Abstract

The chemical, structural, mechanical, and dynamical stabilities of the α- and β-Ga2O3 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 phases prefer Er3+ state. The underestimated band gaps of the pristine phases from ab initio calculations are corrected by employing the hybrid functional calculations. The site preference energy analysis indicates partial occupation of Er in the octahedral site of Ga. Anisotropic nature of hyperfine tensor coefficients of Er are similar in both phases. Calculated magnetic exchange interaction between two Er dopants is negative for α and positive for β, indicating antiferromagnetic ground state in the former and the ferromagnetic ground state in the latter. A 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 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 4f multiplets and 4f - 4f transitions. Thus calculated lowest energy level of the first excited state to the lowest energy level of the ground state is about 1.53~μm, which is in a good agreement with available experiment and it falls within the quantum telecommunication wavelength range.

Physics - Materials Science

Details

Title: Subtitle: Stability, electronic quantum states, and magnetic interactions of Er3+ ions in Ga2O3
Creators: Yogendra Limbu - University of Iowa
Hari Paudyal - University of Iowa
Michael E Flatté - University of Iowa
Durga Paudyal - University of Iowa
Resource Type: Preprint
Publication Details: ArXiV.org
DOI: 10.48550/arxiv.2503.12194
ISSN: 2331-8422
Publisher: Cornell University; Ithaca, New York
Language: English
Date posted: 03/15/2025
Academic Unit: Electrical and Computer Engineering; Physics and Astronomy
Record Identifier: 9984802011302771

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