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cond-mat.mtrl-sci2025★ 1 cited
Ab initio calculations of erbium crystal field splittings in oxide hosts: role of the 4f radial wave function
Yogendra Limbu, Yueguang Shi, Joseph Sink +3
We expand here our description of a newly developed simple and effective ab initio method of calculating crystal field coefficients (CFCs) of rare-earth atoms in insulating hosts,…
cond-mat.mtrl-sci2025★ 1 cited
Ab initio calculations of erbium crystal field splittings in oxide hosts
Yogendra Limbu, Yueguang Shi, Joseph Sink +3
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 o…