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Volumn 66, Issue 15, 2002, Pages 1-6

Lattice dynamics and dielectric properties of (formula presented) anatase: A first-principles study

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EID: 85038267094     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.155213     Document Type: Article
Times cited : (21)

References (62)
  • 2
    • 0003903449 scopus 로고
    • edited by N. Serpone and E. Pelizzetti (Wiley, New York
    • Photocatalysis, Fundamentals and Applications, edited by N. Serpone and E. Pelizzetti (Wiley, New York, 1989), p. 603.
    • (1989) Photocatalysis, Fundamentals and Applications , pp. 603
  • 35
    • 85038269168 scopus 로고    scopus 로고
    • 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
    • The ABINIT code (URL http://www.abinit.org/) 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.
  • 44
    • 85038313501 scopus 로고    scopus 로고
    • 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.
    • 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.
  • 45
    • 85038344403 scopus 로고    scopus 로고
    • 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
    • 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.
    • Gonzalez1
  • 50
    • 85038292160 scopus 로고    scopus 로고
    • The (formula presented) mode can be detected with hyper-Raman spectroscopy (Ref. 61). It can also be detected by inelastic neutron scattering, in principle
    • The (formula presented) mode can be detected with hyper-Raman spectroscopy (Ref. 61). It can also be detected by inelastic neutron scattering, in principle.
  • 51
    • 85038320811 scopus 로고    scopus 로고
    • 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)
    • 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).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.