The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations

The electronic structure and optical properties of Ca3(Mn1−xTix)2O7from first-principle calculations

The electronic structure and optical properties of Ca3(Mn1−xTix)2O7 (x=0, 1/8, 2/8, 3/8, 4/8) were studied by first-principle calculations within the generalized gradient approximation approaches (GGA). The lattice constants of Ca3(Mn1−xTix)2O7 increase with the increase of Ti4+ content caused by th...

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Bibliographic Details
Main Authors: Fengqi Wang, Wei Cai, Chunlin Fu, Rongli Gao, Gang Chen, Xiaoling Deng, Zhenhua Wang, Chaoyang Zhang
Format: Article
Language:English
Published: World Scientific Publishing 2019-02-01
Series:Journal of Advanced Dielectrics
Subjects:
First-principle
Ca3(Mn1−xTix)2O7
band structure
density of states
optical properties
Online Access:http://www.worldscientific.com/doi/pdf/10.1142/S2010135X19500073

Internet

http://www.worldscientific.com/doi/pdf/10.1142/S2010135X19500073

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