Melilite-Type Oxide SrGdGa3O7: Bulk Crystal Growth and Theoretical Studies upon Both Chemical Bonding Theory of Single Crystal Growth and DFT Methods

作者：Wang Yan; Sun Congting; Tu Chaoyang^*; Xue Dongfeng

来源：Crystal Growth & Design, 2018, 18(3): 1598-1604.

DOI：10.1021/acs.cgd.7601555

The chemical bonding theory of single crystal growth has been applied to the SrGdGa3O7 (SGGM) Czochralski growth system, and the optimized growth parameters were calculated. These optimized growth parameters were applied to the Czochralski growth system of SGGM, and the bulk crystal with dimensions of Phi 35 x 150 mm was obtained successfully. The crystal structure of SGGM was demonstrated. The theoretical calculations based on density functional theory methods were carried out on an SGGM crystal. Its band structure and density of state were presented. The present work deepens our understanding of the mesoscale process in the SGGM Czochralski growth system and the structures of an SGGM crystal. It can be concluded that this crystal is a good candidate for all-solid-laser host material.

• 出版日期2018-3
• 单位中国科学院长春应用化学研究所; 中国科学院福建物质结构研究所