在常压下用烧结法制备了具有高有序晶列结构的Bi4Si3O12微晶。利用X射线衍射(X-ray diffraction,XRD)和环境扫描电镜(Environmental Scanning Electron Microscopy,ESEM)分析了生成晶体的物相和微观形貌。结果表明:生成的是纯的立方相Bi...在常压下用烧结法制备了具有高有序晶列结构的Bi4Si3O12微晶。利用X射线衍射(X-ray diffraction,XRD)和环境扫描电镜(Environmental Scanning Electron Microscopy,ESEM)分析了生成晶体的物相和微观形貌。结果表明:生成的是纯的立方相Bi4Si3O12晶体。Bi4Si3O12晶粒总是成对分布,且排列成行,从而形成高有序的晶列结构。其晶粒尺寸变化趋势有两种,一种是逐渐增大或者减小,另一种是晶粒尺寸在某一区域值内基本保持不变。在大多数情况下,每个晶行两侧的晶粒变化趋势具有一致性,每行两侧的晶粒尺寸具有高度的正相关特性。如果某行两侧的晶粒尺寸变化趋势不一致,而且晶粒尺寸不相关,则该行两侧晶粒应该属于两种不同的变化趋势。展开更多
Charge compensation plays a very important role in modifying the local atomic structure and moreover the spectroscopic property of an isolated luminescent center, and so has been widely adopted in phosphor designs. In...Charge compensation plays a very important role in modifying the local atomic structure and moreover the spectroscopic property of an isolated luminescent center, and so has been widely adopted in phosphor designs. In this work, we carry out first-principles calculations on various cases of Ce3＋ centers in Ca3Sc2Si3O12 by considering the effects of the charge com- pensations related to N3-, Sc3＋, Mn2＋, Mg2＋, and Na＋. Firstly, the local structures around Ce3＋ are optimized by using density functional theory calculations with supercell model. The 4f→5d transition energies of Ce3＋ are then obtained from the CASSCF/CASPT2/RASSI-SO calculations performed on Ce3＋-centered embedded clusters. The calculated energies support the previous assignments of the experimental spectra. Especially, a previously unclear peak is identified to be caused by Sc3＋ substituting Si4＋. The results show that the first-principles calculations can be used as an effective tool for predicting and interpreting spectroscopic properties of the phosphors.展开更多
文摘在常压下用烧结法制备了具有高有序晶列结构的Bi4Si3O12微晶。利用X射线衍射(X-ray diffraction,XRD)和环境扫描电镜(Environmental Scanning Electron Microscopy,ESEM)分析了生成晶体的物相和微观形貌。结果表明:生成的是纯的立方相Bi4Si3O12晶体。Bi4Si3O12晶粒总是成对分布,且排列成行,从而形成高有序的晶列结构。其晶粒尺寸变化趋势有两种,一种是逐渐增大或者减小,另一种是晶粒尺寸在某一区域值内基本保持不变。在大多数情况下,每个晶行两侧的晶粒变化趋势具有一致性,每行两侧的晶粒尺寸具有高度的正相关特性。如果某行两侧的晶粒尺寸变化趋势不一致,而且晶粒尺寸不相关,则该行两侧晶粒应该属于两种不同的变化趋势。
基金This work was supported by the National Key Basic Research Program of China （No.2013CB921800）, the National Natural Science Foundation of China （No.11374291, No.11311120047, No.11274299, No.11447197, and No.11204292）, the Fundamen- tal Research Funds for the Central Universities （No.WK20304200）, the Anhui Provincial Natural Science Foundation （No.1508085QA09）. The numerical calculations have been partially done on the super- computing system in the Supercomputing Center of University of Science and Technology of China.
文摘Charge compensation plays a very important role in modifying the local atomic structure and moreover the spectroscopic property of an isolated luminescent center, and so has been widely adopted in phosphor designs. In this work, we carry out first-principles calculations on various cases of Ce3＋ centers in Ca3Sc2Si3O12 by considering the effects of the charge com- pensations related to N3-, Sc3＋, Mn2＋, Mg2＋, and Na＋. Firstly, the local structures around Ce3＋ are optimized by using density functional theory calculations with supercell model. The 4f→5d transition energies of Ce3＋ are then obtained from the CASSCF/CASPT2/RASSI-SO calculations performed on Ce3＋-centered embedded clusters. The calculated energies support the previous assignments of the experimental spectra. Especially, a previously unclear peak is identified to be caused by Sc3＋ substituting Si4＋. The results show that the first-principles calculations can be used as an effective tool for predicting and interpreting spectroscopic properties of the phosphors.
