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Volumn 66, Issue 20, 2002, Pages 2054161-2054166

First-principles-study of vibrational and dielectric properties of C3N4 polymorphs

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CARBON NITRIDE; NITROGEN DERIVATIVE; UNCLASSIFIED DRUG;

EID: 0037113490     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (40)

References (47)
  • 3
    • 20444373328 scopus 로고
    • A. Y. Liu and M. L. Cohen, Science 245, 841 (1989); Phys. Rev. B 41, 10 727 (1990).
    • (1989) Science , vol.245 , pp. 841
    • Liu, A.Y.1    Cohen, M.L.2
  • 4
    • 0042059097 scopus 로고
    • A. Y. Liu and M. L. Cohen, Science 245, 841 (1989); Phys. Rev. B 41, 10 727 (1990).
    • (1990) Phys. Rev. B , vol.41 , pp. 10727
  • 22
    • 0029358675 scopus 로고
    • T.-Y. Yen and C.-P. Chou, Appl. Phys. Lett. 67, 2801 (1995); Solid State Commun. 95, 281 (1995).
    • (1995) Solid State Commun. , vol.95 , pp. 281
  • 29
    • 33646616003 scopus 로고    scopus 로고
    • note
    • ABINIT is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (http://www.ABINIT.org). It relies on an efficient fast fourier transform algorithm (Ref. 43) for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method (Ref. 44) and on a potential-based conjugate gradient algorithm for the determination of the self-consistent potential (Ref. 45). Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in Ref. 33 while Ref. 34 presents the subsequent computation of dynamical matrices, Born effective charge tensors, dielectric permittivity tensors, and interatomic force constants.
  • 33
    • 33646599445 scopus 로고    scopus 로고
    • note
    • -1) in agreement with Ref. 39. Therefore the calculated frequencies, the IR absorption spectra, the Raman peak positions, and the static dielectric constant presented here correspond to a pseudographitic phase. This model structure is obtained by reducing the original P6m2 to P1 and fully relaxing the structural parameters and the atomic positions. The other properties in Table I are for the original phase.
  • 40
    • 33646631646 scopus 로고    scopus 로고
    • note
    • 4 change by less than 6% when a pressure of ± 15 GPa is applied to the crystal structure (resulting in a volume variation of ±4%). This gives an insight on the effect of the possible presence of residual strain in the synthesized samples.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.