A simulation study for the ground state configuration of the (F < sup> + < inf> 2 )* center in NaF : Mg

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In order to understand the room-temperature stability of the (F+2)*-center laser, one must know its atomistic configuration, and be able to quantitatively estimate the energies of related configurations. In this study we develop an approach to simulating such defect complexes. The computed results allow us to identify two configurations that are quite close (within 2eV) in energy as candidates for the ground state. We calculate spin densities for nearest neighbors of the F-type center for these two configurations, showing the difference in spin-density patterns in the two cases. We also present calculated nearest-neighbor atomic displacements from perfect crystal positions, all of which are ≤12%. Finally, we give a critique of the model and method upon which the simulation is based.

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Radiation Effects and Defects in Solids