Local symmetry change in BaF2:Mn2+ at approximately 50 K: microscopic insight.

@article{GarcaFernndez2008LocalSC,
  title={Local symmetry change in BaF2:Mn2+ at approximately 50 K: microscopic insight.},
  author={Pablo Garc{\'i}a-Fern{\'a}ndez and Jos{\'e} Antonio Aramburu and Maria Teresa Barriuso and Mat́ıas Moreno},
  journal={The Journal of chemical physics},
  year={2008},
  volume={128 12},
  pages={124513}
}
The microscopic origin of the abrupt cubic-tetrahedral symmetry change associated with the local a(2u) vibrational mode observed by electron paramagnetic resonance in BaF(2):Mn(2+) at approximately 50 K is explored by means of density functional theory calculations. It is found that while the a(2u) vibrational frequencies calculated for MnF(8) (6-) in CaF(2) (168 cm(-1)) and SrF(2) (132 cm(-1)) are real, in the case of BaF(2):Mn(2+), the adiabatic potential curve along this mode exhibits a… CONTINUE READING

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