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15
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84988752469
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note
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The lattice parameter of CCTO is obtained using a 37 Ry planewave cutoff, slightly larger than the value of 30 Ry used in Ref. 5 resulting in a slightly larger CCTO lattice constant. Better convergence is required here in order to compare the nearly identical lattice parameters of CdCTO and CCTO.
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16
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84944648082
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R.D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 32, 751 (1976).
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Shannon, R.D.1
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17
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23244460838
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J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992); 48, 4978(E) (1993).
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Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
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18
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0001622167
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J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992); 48, 4978(E) (1993).
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Phys. Rev. B
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19
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84988751425
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note
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The slightly enlarged lattice constant (Ref. 15) gives rise to small downward shifts in CCTO mode frequencies relative to Ref. 5 but they are still in excellent agreement with experiment; oscillator strengths actually improve slightly with respect to experiment. (GGA calculations at the GGA equilibrium lattice constant result in phonon frequencies in considerably worse agreement with experiment.)
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21
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84988751415
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note
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-1/2 is only 1.5%*.
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