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Volumn 67, Issue 1, 2003, Pages 121031-121034

Lattice dielectric response of CdCu3Ti4O12 and CaCu3Ti4O12 from first principles

Author keywords

[No Author keywords available]

Indexed keywords

CADMIUM; CALCIUM DERIVATIVE; COPPER; TITANIUM;

EID: 84988783057     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.012103     Document Type: Article
Times cited : (106)

References (24)
  • 15
    • 84988752469 scopus 로고    scopus 로고
    • note
    • 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.
  • 18
    • 0001622167 scopus 로고
    • 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).
    • (1993) Phys. Rev. B , vol.48 , pp. 4978E
  • 19
    • 84988751425 scopus 로고    scopus 로고
    • note
    • 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.)
  • 21
    • 84988751415 scopus 로고    scopus 로고
    • note
    • -1/2 is only 1.5%*.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.