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Geometry Optimisation - XYZ Files

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posted on 2024-11-18, 17:21 authored by Chris Steve ConradChris Steve Conrad, Holger Euchner, Eva Hemmer, Reinhold F. Fink

Optimised structures after DFT with periodic boundary conditions.

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    upconverting nanoparticlesβ‑NaYF4 and LiYF4 crystal structureEr3+, Tm3+, and Yb3+ dopantsDFT geometry optimisationdisordered lattice

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