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Geometry of the ^4T_{2g} Excited State in Cs_2SiF_6:Mn^{4+}

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Reisz A., Avram C.

Acta Physica Polonica A

2007

vol. 112

issue 5

829-833

The aim of this paper is to calculate the equilibrium displacements of the ^4T_{2g} potential surface minimum from the ground state along the a_{1g} and e_g Jahn-Teller active modes for the octahedral [MnF_6]^{2-} cluster obtained by doping Mn^{4+} ions in Cs_2SiF_6 host crystal. The equilibrium displacements in normal and Cartesian coordinates were estimated from force constants of [MnF_6]^{2-} cluster and Huang-Rhys factors associated with the Jahn-Teller stabilization energy. A net equatorial expansion and an axial stretching of the geometry of the [MnF_6]_{2-} cluster in first ^4T_{2g} excited state, as combined effect of the a_{1g} and e_g displacements, were demonstrated.

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1 Acta Physica Polonica A

1 2007

1 Avram C.

1 Reisz A.

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Geometry of the ^4T_{2g} Excited State in Cs_2SiF_6:Mn^{4+}