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The ABINIT code, is a common project of the Université Catholique de Louvain, Corning Incorporated, the Université de Liège, the Commissariat à l’Energie Atomique, Mitsubishi Chemical Corporation, and other contributors
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We checked dynamical matricies for some (formula presented) wave vectors in the first Brillouin zone for the phonon dispersion plot. The numerical deviation originated from the interporation scheme was less than 12 cm(formula presented) except in the (formula presented) direction, while they became (formula presented) at a maximum along the (formula presented) direction. Due to the larger deviation along the (formula presented) direction, the dispersion curves (not given here) appeared somewhat wiggly in this direction. Thus the dispersion curves along the (formula presented) direction was replotted on the basis of the direct computation of the dynamical matricies.
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We checked dynamical matricies for some (formula presented) wave vectors in the first Brillouin zone for the phonon dispersion plot. The numerical deviation originated from the interporation scheme was less than 12 cm(formula presented) except in the (formula presented) direction, while they became (formula presented) at a maximum along the (formula presented) direction. Due to the larger deviation along the (formula presented) direction, the dispersion curves (not given here) appeared somewhat wiggly in this direction. Thus the dispersion curves along the (formula presented) direction was replotted on the basis of the direct computation of the dynamical matricies.
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45
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85038344403
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assumed that the effective ionic charges is static to have the crystal neutrality condition (formula presented) Thus they showed their concern about the somewhat large effective charge tensor element in comparison to the nominal charge (formula presented) However, their assumption of the static ionic charges is not necessary. The neutral condition about the dynamical charge tensors is always requested from the acoustic sum rule. See also Ref. 60
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Gonzalez et al. assumed that the effective ionic charges is static to have the crystal neutrality condition (formula presented) Thus they showed their concern about the somewhat large effective charge tensor element in comparison to the nominal charge (formula presented) However, their assumption of the static ionic charges is not necessary. The neutral condition about the dynamical charge tensors is always requested from the acoustic sum rule. See also Ref. 60.
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The (formula presented) mode can be detected with hyper-Raman spectroscopy (Ref. 61). It can also be detected by inelastic neutron scattering, in principle
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The (formula presented) mode can be detected with hyper-Raman spectroscopy (Ref. 61). It can also be detected by inelastic neutron scattering, in principle.
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Raman spectroscopic data (Refs. 2425) indicate that misorientations in the anatase samples were apparently present. There is another report that brookite phase occurred at some (112) twin surfaces in anatase phase during oriented attachment and growth with nanocrystalline (formula presented) under hydrothermal conditions (Ref. 62)
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Raman spectroscopic data (Refs. 2425) indicate that misorientations in the anatase samples were apparently present. There is another report that brookite phase occurred at some (112) twin surfaces in anatase phase during oriented attachment and growth with nanocrystalline (formula presented) under hydrothermal conditions (Ref. 62).
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