Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13)

Electronic, Optical, and Lattice Dynamical Properties of Tetracalcium Trialuminate (Ca4Al6O13)

The electronic, optical, and lattice dynamical properties of tetracalcium trialuminate (Ca4Al6O13) with a special sodalite cage structure were calculated based on the density functional theory. Theoretical results show that Ca4Al6O13 is ductile and weakly anisotropic. The calculated Young’s modulus...

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Bibliographic Details
Main Authors: Huayue Mei, Yuhan Zhong, Peida Wang, Zhenyuan Jia, Chunmei Li, Nanpu Cheng
Format: Article
Language:English
Published: MDPI AG 2018-03-01
Series:Materials
Subjects:
Ca4Al6O13
electronic structure
mechanical property
optical property
Online Access:http://www.mdpi.com/1996-1944/11/3/449

Internet

http://www.mdpi.com/1996-1944/11/3/449

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