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Volumn 90, Issue 3, 2003, Pages

First-principles calculation of vibrational Raman spectra in large systems: Signature of small rings in crystalline SiO2

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTALLINE MATERIALS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; ZEOLITES;

EID: 0037462891     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (239)

References (33)
  • 2
    • 0013450667 scopus 로고    scopus 로고
    • Ultrahigh pressure mineralogy
    • edited by R. J. Hemley; (Mineralogical Society of America, Washington, DC)
    • P. Gillet, R. J. Hemley, and P. F. Mc Millan, in Ultrahigh Pressure Mineralogy, edited by R. J. Hemley, Reviews in Mineralogy Vol. 37 (Mineralogical Society of America, Washington, DC, 1998), p. 525.
    • (1998) Reviews in Mineralogy , vol.37 , pp. 525
    • Gillet, P.1    Hemley, R.J.2    McMillan, P.F.3
  • 12
    • 33748544874 scopus 로고
    • note
    • X. Gonze, Phys. Rev. A 52, 1096 (1995). Note that the term depending on the Lagrange multipliers should not be omitted in the derivation of Eq. (55) from Eq. (54).
    • (1995) Phys. Rev. A , vol.52 , pp. 1096
    • Gonze, X.1
  • 21
    • 85088491260 scopus 로고    scopus 로고
    • note
    • v can be efficiently applied to any vector by solving a linear system, following Refs. [7,8].
  • 22
    • 85088490265 scopus 로고    scopus 로고
    • note
    • m [7].
  • 24
    • 33645426115 scopus 로고    scopus 로고
    • note
    • 2 systems, respectively.
  • 25
    • 0013460660 scopus 로고    scopus 로고
    • note
    • We use the experimental lattice constants [12,21], one special k point for H-ZSM-18, and three k points in the other systems. Internal coordinates are relaxed by energy minimization. Raman spectra are computed in backscattering geometry, taking into account the transverse-longitudinal optical splitting of the frequencies [7].
  • 32
    • 85088489892 scopus 로고    scopus 로고
    • note
    • 1 which are disjointed between them.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.