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In this paper the structural and electronic properties including band structure, energy gap and density of states have been studied for different phases of Pb(Zr 1−x Ti x )O 3 compounds with a wide range of Ti/Zr ratio (i.e. from x=0 to x=1). The calculations were performed in the framework of density functional theory (DFT), using the full potential-linearized augmented plane...
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