First principles electronic and elastic properties of fresnoite Ba2TiSi2O8

Electronic, structural and elastic properties of fresnoite, Ba2TiSi2O8 (BTSO), are obtained via first principles calculations. The electronic properties having been comparatively analysed using both the generalised gradient approximation and the hybrid functional method. The indirect band gap of BTS...

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Veröffentlicht in:	Materials research express 2017-12, Vol.4 (12), p.125904
Hauptverfasser:	Taylor, Ned Thaddeus, Davies, Francis Huw, Hepplestone, S P
Format:	Artikel
Sprache:	eng
Schlagworte:	band gap correction barium titanate first principles calculations fresnoite hybrid functional
Online-Zugang:	Volltext
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