First principles electronic and elastic properties of fresnoite Ba2TiSi2O8

First principles electronic and elastic properties of fresnoite Ba2TiSi2O8

Electronic, structural and elastic properties of fresnoite, $ \newcommand{\btso}{{\rm Ba_2TiSi_2O_8}} \btso$ (BTSO), are obtained via first principles calculations. The electronic properties having been comparatively analysed using both the generalised gradient approximation and the hybrid functiona...

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Bibliographic Details
Main Authors: Ned Thaddeus Taylor, Francis Huw Davies, S P Hepplestone
Format: Article
Language:English
Published: IOP Publishing 2017-01-01
Series:Materials Research Express
Subjects:
fresnoite
first principles calculations
hybrid functional
band gap correction
barium titanate
Online Access:https://doi.org/10.1088/2053-1591/aa99e8

Internet

https://doi.org/10.1088/2053-1591/aa99e8

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