First Principles Study on Structural and Electronic Properties of PZT and PSnZT Using Density Functional Theory

The geometry optimization of the tetragonal supercell 1x1x2 (P4mm, 99 space group) of PZT and PSnZT were calculated using different exchange correlation functional such as Local Density Approximate (LDA-CAPZ) and Generalized Gradient Approximation (GGA-PBE & GGA-PBEsol).The calculation using fun...

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Veröffentlicht in:	Materials science forum 2016-03, Vol.846, p.734-739
Hauptverfasser:	Salleh, Nunshaimah, Taib, Mohamad Fariz Mohamad, Badrudin, F.W., Hassan, Oskar Hasdinor, Yahya, M.Z.A., Hussin, N.H., Johari, N.A.
Format:	Artikel
Sprache:	eng
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