MODELING OF THE IMPURITY COMPLEXES STRUCTURE WITH DOUBLE ELECTRON EXCHANGE IN Al_2O_3:Ti~(4+),Fe~(3+) CRYSTALS

机译：Al_2O_3：Ti〜（4 +），Fe〜（3+）晶体中双电子交换的杂质络合物结构的建模

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With the use of a molecular approach the quantum-chemical calculations of the Al_2O_3 molecule configuration in the equilibrium state, and also the titanium, ferric and chromium oxides have been carried out. The optimized structures of the Al_2O_3, Ti_2O_3, Cr_2O_3 molecules and the distribution of the effective ion's charges have been determined. The most probable configurations of impurity-interstitial and impurity-vacancy complexes in the free state have been established. The mechanism of the charge transformation of titanium ion's have been investigated.

机译：利用分子方法，对处于平衡状态的Al_2O_3分子构型进行了量子化学计算，还进行了钛，铁和铬的氧化物的计算。确定了Al_2O_3，Ti_2O_3，Cr_2O_3分子的优化结构以及有效离子的电荷分布。建立了处于自由状态的杂质-间隙和杂质-空位络合物的最可能构型。研究了钛离子的电荷转化机理。

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《International Conference on Single Crystal Growth and Heat amp; Mass Transfer(ICSC-2003) vol.2; 20030922-26; Obninsk(RU)》|2003年|P.445-451|共7页
会议地点 Obninsk(RU)
作者
Dicova E.E.; Gerasimov V.P.; Gerasimov S.V.; Gerbutov D.S.; Levin D.M.;
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Tula State University (Tula, Russia);

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原文格式 PDF
正文语种 eng
中图分类晶体生长工艺;
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5. Studies of crystalline paramagnetic holmium(3+), thulium(3+), and chromium(4+) lasers and Q-switches. [D] . Chen, Wei. 1995

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8. Growth of Ti(3+): Al2O3 Crystals by the Heat Exchanger Method (HEM) [R] . Khattak, C. P. 1983

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MODELING OF THE IMPURITY COMPLEXES STRUCTURE WITH DOUBLE ELECTRON EXCHANGE IN Al_2O_3:Ti~(4+),Fe~(3+) CRYSTALS

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