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20022011
most citedPhase diagram of Pb(Zr,Ti)O3 solid solutions from first principles

215 citations

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cond-mat.mtrl-sci2006★ 215 cited

Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles

Igor A. Kornev, L. Bellaiche, P. -E. Janolin +2

A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 s…