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Simulation of a defect region in KDP crystals doped with divalent iron ions. Comparison of defects induced by di-and trivalent metalsстатья
Статья опубликована в журнале из списка RSCI Web of Science
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Статья опубликована в журнале из перечня ВАК
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 11 ноября 2019 г.
- Авторы: Eremina T.A., Eremin N.N., Furmanova N.G., Kuznetsov V.A., Okhrimenko T.M., Urusov V.S.
- Журнал: Кристаллография
- Том: 46
- Номер: 1
- Год издания: 2001
- Издательство: ФГУП Издательство «Наука»
- Местоположение издательства: Москва
- Первая страница: 82
- Последняя страница: 87
- Аннотация: 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.
- Добавил в систему: Еремин Николай Николаевич
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| [1] | Simulation of a defect region in kdp crystals doped with divalent iron ions. comparison of defects induced by di-and trivalent metals / T. A. Eremina, N. N. Eremin, N. G. Furmanova et al. // Кристаллография. — 2001. — Vol. 46, no. 1. — P. 82–87. 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. |