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22
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13844302778
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note
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We obtained P = +0.0144, T = +0.00693, and S = -0.00405 in atomic units. These values were numerically found to be independent on the lateral size, as well as on the number of vacuum layers, of the supercells used within the approach of Eq. (1) to fit the first-principles calculations on the 17-atom slab. We also assume that these parameters are composition-independent since none of them is associated with the local-mode self-energy [which is the energy that is rather sensitive to concentration in PZT bulks (Ref. 12)].
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23
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85088489016
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note
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3-like compounds.
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24
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5744249209
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N. Metropolis, A. Rosenbluth, M. Rosenbluth, M. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
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J. Chem. Phys.
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Metropolis, N.1
Rosenbluth, A.2
Rosenbluth, M.3
Teller, M.4
Teller, E.5
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25
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85088493066
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note
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3 bulk is forced to match the experimental value of 642 K (Ref. 24).
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27
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85088489824
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note
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z〉 is slightly negative, when all the parameters of Eq. (1) are turned on. For the sake of simplicity, we neglect such small value in the discussion.
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