Theoretical predictions of polymorphic phase boundaries in BaTi1−xZrxO3 by first-principles calculations

The piezoelectric properties of BaTi1−xZrxO3 are investigated by first-principles calculations with virtual crystal approximation. The total energy, piezoelectric coefficient, elastic property and Born effective charge as a function of Zr doping level x of BaTi1−xZrxO3 are calculated in order to rev...

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Veröffentlicht in:	Ceramics international 2015-06, Vol.41 (5), p.6560-6565
Hauptverfasser:	Li, Qiang, Zhang, Rui, Lv, Tianquan, Zheng, Limei
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation BaTi1−xZrxO3 Bonding Coefficients Covalence First principles Free energy Mathematical analysis Phase boundaries Piezoelectric response Piezoelectricity Polymorphic phase boundary
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