Microscopic origin of the different colors displayed by MgAl_2O_4: Cr~(3+) and emerald

J. M. Garcia-Lastra; M. T. Barriuso; J. A. Aramburu; M. Moreno

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Microscopic origin of the different colors displayed by MgAl_2O_4: Cr~(3+) and emerald

机译：MgAl_2O_4：Cr〜（3+）和祖母绿显示的不同颜色的微观成因

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The difference in color between emerald (Be_3S_i6Al_2O_(18):Cr~(3+), green) and the Cr~(3+)-doped spinel MgAl_2O_4 (red) is striking, considering that in both systems color is due to CrO_6~(9-) complexes with a close local symmetry (D_3 and the D_(3d), respectively) and that the measured Cr~(3+)-O~(2-) distance is practically the same (1.98 ± 0.01 and 1.97 ±0.01 A, respectively). By means of density-functional calculations it is shown that this surprising difference can reasonably be explained once the electric field, E_R, which all lattice ions lying outside the CrO_6~(9-) complex exert on localized electrons, is taken into consideration. The origin of the different shape of E_R in the two host lattices is analyzed in detail. It is shown that E_R raises (decreases) the 2p(O) levels for Be_3Si_6Al_2O_(18):Cr~(3+) (MgAl_2O_4: Cr~(3+)) along the trigonal axis thus favoring a decrease (increase) of 10Dq. The present work demonstrates the key role played by E_R (not considered in the traditional ligand field theory) for understanding the differences exhibited by the same complex embedded in host lattices which do not have the same crystal structure. Some remarks on the color of Cr_2O_3 pure compound are also reported.

机译：考虑到在两个系统中颜色都是由CrO_6〜引起的，祖母绿（Be_3S_i6Al_2O_（18）：Cr〜（3+），绿色）和掺有Cr〜（3+）的尖晶石MgAl_2O_4（红色）之间的颜色差异惊人。（9-）配合物具有紧密的局部对称性（分别为D_3和D_（3d）），并且测得的Cr〜（3 +）-O〜（2-）距离几乎相同（1.98±0.01和1.97± 0.01 A）。通过密度泛函计算表明，一旦考虑到电场E_R，位于CrO_6〜（9-）络合物外部的所有晶格离子都会作用于局部电子，则可以合理地解释这一令人惊讶的差异。详细分析了两个主晶格中E_R不同形状的起源。结果表明，E_R沿三角轴升高（降低）Be_3Si_6Al_2O_（18）：Cr〜（3+）（MgAl_2O_4：Cr〜（3+））的2p（O）值，从而有利于10Dq的降低（增加）。本工作证明了E_R（在传统的配体场论中未曾考虑过）在理解由嵌入不具有相同晶体结构的主晶格中的相同复合物所表现出的差异方面所起的关键作用。还报道了有关Cr_2O_3纯化合物颜色的一些评论。

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《Physical review》 |2008年第8期|202-208|共7页
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J. M. Garcia-Lastra; M. T. Barriuso; J. A. Aramburu; M. Moreno;
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impurity and defect levels; theories and models of crystal defects; density functional theory; local density approximation; gradient and other corrections; optical properties;

机译：杂质和缺陷水平;晶体缺陷的理论和模型;密度泛函理论;局部密度近似;梯度和其他校正;光学性质;

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Microscopic origin of the different colors displayed by MgAl_2O_4: Cr~(3+) and emerald

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