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Abnormal Site Preference of Al and Ga in Gd3Al2.3Ga2.7O12:Ce Crystals
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-05-13 , DOI: 10.1002/pssb.202000603 Mingqing Li 1 , Meng Meng 1 , Jie Chen 1 , Yiyang Sun 1 , Guofeng Cheng 1 , Lu Chen 1 , Shuwen Zhao 1 , Bo Wan 1 , He Feng 2 , Guohao Ren 1 , Dongzhou Ding 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-05-13 , DOI: 10.1002/pssb.202000603 Mingqing Li 1 , Meng Meng 1 , Jie Chen 1 , Yiyang Sun 1 , Guofeng Cheng 1 , Lu Chen 1 , Shuwen Zhao 1 , Bo Wan 1 , He Feng 2 , Guohao Ren 1 , Dongzhou Ding 1
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Large-sized Gd3Al2.3Ga2.7O12:Ce single crystals are grown by the Czochralski method. The distribution of Al and Ga at octahedral (oct-, 6-oxygen-coordinated) and tetrahedral (tet-, 4-oxygen-coordinated) sites in the crystal is studied. Rietveld refinement is used to analyze the site occupation of Al and Ga. The results show that Ga ions with a larger radius than Al ions prefer to occupy the more compact tetrahedral sites. Density functional theory calculations show that the energy for a Ga ion at the tetrahedral site is lower than that at the octahedral site in the Gd3Al5O12 crystal, whereas the case for Al occupation in the Gd3Ga5O12 crystal is opposite. Slater rules are used to estimate the effective charge number of different ions, and the distribution of coordination ions around the octahedral and tetrahedral sites is analyzed. Then, the interaction between ions is simplified and the repulsive energy between Al/Ga and the coordination ions is calculated, which could provide reasonable understanding on the abnormal occupation. In addition, the occupation of Sc in Gd/Y garnet systems is also discussed using this method.
中文翻译：
Gd3Al2.3Ga2.7O12:Ce晶体中Al和Ga的异常位点偏好
大尺寸的 Gd 3 Al 2.3 Ga 2.7 O 12 :Ce 单晶通过直拉法生长。研究了Al和Ga在晶体中八面体（oct-，6-氧配位）和四面体（tet-，4-氧配位）位点的分布。Rietveld 细化用于分析Al 和Ga 的位点占用。结果表明，半径比Al 离子大的Ga 离子更喜欢占据更紧凑的四面体位点。密度泛函理论计算表明，在 Gd 3 Al 5 O 12晶体中，四面体位置的 Ga 离子的能量低于八面体位置的能量，而在 Gd 3 Ga 中铝占据的情况5 O 12晶体相反。使用Slater规则估算不同离子的有效电荷数，分析配位离子在八面体和四面体位点周围的分布。然后，简化了离子之间的相互作用，计算了Al/Ga与配位离子之间的排斥能，为异常占据提供了合理的理解。此外，还使用这种方法讨论了钆/钇石榴石系统中Sc的占有率。
更新日期：2021-05-13
中文翻译：
Gd3Al2.3Ga2.7O12:Ce晶体中Al和Ga的异常位点偏好
大尺寸的 Gd 3 Al 2.3 Ga 2.7 O 12 :Ce 单晶通过直拉法生长。研究了Al和Ga在晶体中八面体（oct-，6-氧配位）和四面体（tet-，4-氧配位）位点的分布。Rietveld 细化用于分析Al 和Ga 的位点占用。结果表明，半径比Al 离子大的Ga 离子更喜欢占据更紧凑的四面体位点。密度泛函理论计算表明，在 Gd 3 Al 5 O 12晶体中，四面体位置的 Ga 离子的能量低于八面体位置的能量，而在 Gd 3 Ga 中铝占据的情况5 O 12晶体相反。使用Slater规则估算不同离子的有效电荷数，分析配位离子在八面体和四面体位点周围的分布。然后，简化了离子之间的相互作用，计算了Al/Ga与配位离子之间的排斥能，为异常占据提供了合理的理解。此外，还使用这种方法讨论了钆/钇石榴石系统中Sc的占有率。
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