Ab initio calculations of erbium crystal field splittings in oxide hosts
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arXiv
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| Autores principales: | , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866915092903231488 |
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| author | Limbu, Yogendra Shi, Yueguang Sink, Joseph Puel, Tharnier O. Paudyal, Durga Flatté, Michael E. |
| author_facet | Limbu, Yogendra Shi, Yueguang Sink, Joseph Puel, Tharnier O. Paudyal, Durga Flatté, Michael E. |
| contents | We present an effective ab initio method to calculate the crystal field coefficients of an erbium (Er3+) ion experiencing different local site symmetries in several wide-band-gap oxides, and then evaluate crystal field splittings of these Er3+ ions for their ground and excited states. The optical transitions between the ground state (Z) and excited state (Y) manifolds of the environmentally shielded 4f states of these Er3+ ions have wavelengths ~1.5 microns and thus have potential applications to quantum communications and quantum memories. These results are in excellent agreement with recent low-temperature measurements, provided the inadequate calculation of the 4f shell screening is adjusted by reducing the radial extent of the 4f wavefunctions by approximately a factor of 2. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_03348 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ab initio calculations of erbium crystal field splittings in oxide hosts Limbu, Yogendra Shi, Yueguang Sink, Joseph Puel, Tharnier O. Paudyal, Durga Flatté, Michael E. Materials Science Quantum Physics We present an effective ab initio method to calculate the crystal field coefficients of an erbium (Er3+) ion experiencing different local site symmetries in several wide-band-gap oxides, and then evaluate crystal field splittings of these Er3+ ions for their ground and excited states. The optical transitions between the ground state (Z) and excited state (Y) manifolds of the environmentally shielded 4f states of these Er3+ ions have wavelengths ~1.5 microns and thus have potential applications to quantum communications and quantum memories. These results are in excellent agreement with recent low-temperature measurements, provided the inadequate calculation of the 4f shell screening is adjusted by reducing the radial extent of the 4f wavefunctions by approximately a factor of 2. |
| title | Ab initio calculations of erbium crystal field splittings in oxide hosts |
| topic | Materials Science Quantum Physics |
| url | https://arxiv.org/abs/2501.03348 |