Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

Published 2017 View Full Article

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Title
Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions
Authors
Keywords
Cubic Pb(Zr, x, Ti, 1−x, )O, 3, solid solution, Hybrid B3PW calculations, Change of PZT atomic and electronic structure
Journal
Computational and Theoretical Chemistry
Volume 1104, Issue -, Pages 56-60
Publisher
Elsevier BV
Online
2017-02-08
DOI
10.1016/j.comptc.2017.02.006

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