Citation
Ta. Eremina et al., Simulation of a defect region in KDP crystals doped with divalent iron ions. Comparison of defects induced by di- and trivalent metals, CRYSTALLO R, 46(1), 2001, pp. 75-80
Citations number
10
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CRYSTALLOGRAPHY REPORTS
ISSN journal
10637745
→ ACNP
Volume
46
Issue
1
Year of publication
2001
Pages
75 - 80
Database
ISI
SICI code
1063-7745(200101/02)46:1<75:SOADRI>2.0.ZU;2-8
Abstract
The crystal structure of Fe-II-doped KDP crystals was simulated with the us
e of specially developed paltry covalent potentials. Different variants of
introduction of impurity into the structure were analyzed. The M1 position
was found to he more favorable for both isolated divalent and trivalent met
al ions. Upon optimization, the coordinates of the Fe-II ion are (0.25, 0.4
4, 0. 125). The Fe-II ions can aggregate to form "clusters" energetically m
ore favorable than isolated defects. It seems that Fe-III ions cannot form
aggregates. (C) 2001 MAIK "Nauka/Interperiodica".