Ab initio calculations of erbium crystal field splittings in oxide hosts

• URL: http://arxiv.org/abs/2501.03348v1
• Date: Mon, 06 Jan 2025 19:30:08 GMT
• Title: Ab initio calculations of erbium crystal field splittings in oxide hosts
• Authors: Yogendra Limbu, Yueguang Shi, Joseph Sink, Tharnier O. Puel, Durga Paudyal, Michael E. Flatté,
• Abstract summary: We present an effective ab initio method to calculate the crystal field coefficients of an erbium (Er3+) ion.<n>We then evaluate crystal field splittings of these Er3+ ions for their ground and excited states.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: 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.

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