Renata Bujakiewicz-Koronska
Ab initio studies of structural, elastic and electronic properties of the tetragonal perovskite-type PbZr0.5Ti0.5O3 are presented using the pseudo-potential plane wave method within the density functional theory in generalized gradient approximation. The calculated equilibrium lattice parameters remain in a good agreement with the available experimental data. The bulk modulus obtained from the Birch-Murnaghan equation of state is calculated as B0=189 GPa, and the gap energy Eg=2.1 eV. The largest differences between calculated and nominal charges exist for Zr atoms (the biggest value is about 50% larger than +4). The influence of the strain in the 0.1%-0.3% range was studied.
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http://arxiv.org/abs/1210.4536
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