The theoretical calculation of trivalent molybdenum (d3) in hexagonal phase NaYF4 nanocrystals demonstrates a low to high spin transition in different doping concentrations. The geometry transformation dominates the change of crystal field splitting, which is the main reason for the spin crossover phenomenon. The intramolecular magnetic interaction of doping metal ions does not change geometry significantly, and gives less influence of crystal filed, while ferromagnetic orders of Mo(III) and Cr(III)  are more energetically favorable than antiferromagnetic form. No spin transition has been observed in trivalent Chromium (same subgroup in the periodic table) doped nanocrystals after the structural convergence in diluted concentration.

Probability of trivalent molybdenum (d<sup>3</sup>) spin crossover in hexagonal phase NaYF<sub>4</sub> nanocrystals

248th National Meeting (2014)

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Probability of trivalent molybdenum (d3) spin crossover in hexagonal phase NaYF4 nanocrystals

Probability of trivalent molybdenum (d³) spin crossover in hexagonal phase NaYF₄ nanocrystals