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The parametrization used for these pseudopotentials is available from
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The parametrization used for these pseudopotentials is available from http://www.physics.rutgers.edu/~dhv/uspp/.
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34
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66249106989
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The polarization is proportional to the displacement multiplied by the Born effective charge. The Born effective charge for Z (Zr) in PZO is around 6 and Z (Ti) in PTO is around 7, which is not a substantial difference (Ref.).
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The polarization is proportional to the displacement multiplied by the Born effective charge. The Born effective charge for Z (Zr) in PZO is around 6 and Z (Ti) in PTO is around 7, which is not a substantial difference (Ref.).
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36
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66249137705
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The partial PDFs are a histograms of atomic separations, plotted with a Gaussian smearing having a variance of 0.02 a.u.
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The partial PDFs are a histograms of atomic separations, plotted with a Gaussian smearing having a variance of 0.02 a.u.
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