Simulation of a defect region in KDP crystals doped with divalent iron ions. Comparison of defects induced by di-and trivalent metals |
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| Authors: | T. A. Eremina N. N. Eremin N. G. Furmanova V. A. Kuznetsov T. M. Okhrimenko V. S. Urusov |
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| Affiliation: | (1) Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 117333, Russia;(2) Faculty of Geology, Moscow State University, Vorob’evy gory, Moscow, 119899, Russia |
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| Abstract: | ![]()
The crystal structure of FeII-doped KDP crystals was simulated with the use of specially developed partly covalent potentials. Different variants of introduction of impurity into the structure were analyzed. The M1 position was found to be more favorable for both isolated divalent and trivalent metal ions. Upon optimization, the coordinates of the FeII ion are (0.25, 0.44, 0.125). The FeII ions can aggregate to form “clusters” energetically more favorable than isolated defects. It seems that FeIII ions cannot form aggregates. |
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