Geometry of the 4T2g Excited State in Cs2SiF6:Mn4+
A. Reisz and C.N. Avram
Department of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300233 Timisoara, Romania
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Received: 3 09 2007;
The aim of this paper is to calculate the equilibrium displacements of the 4T2g potential surface minimum from the ground state along the a1g and eg Jahn-Teller active modes for the octahedral [MnF6]2- cluster obtained by doping Mn4+ ions in Cs2SiF6 host crystal. The equilibrium displacements in normal and Cartesian coordinates were estimated from force constants of [MnF6]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 [MnF6]2- cluster in first 4T2g excited state, as combined effect of the a1g and eg displacements, were demonstrated.
DOI: 10.12693/APhysPolA.112.829
PACS numbers: 71.70.Ej, 63.20.Kr, 63.70.+h