Comparative characterization of defects formed by di-and trivalent metal dopants in KDP crystals and the structural mechanism of influence of impurities on face morphology |
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| Authors: | T A Eremina V A Kuznetsov N N Eremin T M Okhrimenko N G Furmanova E P Efremova V S Urusov |
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| Institution: | (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 structure of KDP crystals doped with trivalent (Al3+, Fe3+, Mn3+, V3+, and La3+) and divalent (Ni2+, Co2+, Fe2+, Mn2+, Ca2+, Sr2+, and Ba2+) cations was simulated by minimizing the energy of atomic interactions. Three types of defects were revealed: isolated defect centers formed by M 3+ and Ni2+ ions, cluster chain centers formed by M 2+ ions with ionic radii exceeding 0.9 Å, and complex centers formed via the replacement of potassium ions by large Ba2+ dopants with the simultaneous replacement of some of the phosphorus atoms by silicon ones. The corresponding energies of defect formation are calculated. The surface morphology of the crystal faces is studied. The changes in morphology in the presence of M 3+ dopants are caused by their adsorption, whereas for M 2+ dopants, these changes are caused mainly by their incorporation into the crystal structure. |
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