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Volumn 281, Issue , 2002, Pages 171-186

Lead zirconate at ambient and high pressure

Author keywords

Density functional theory; Lead zirconate; Phase transition

Indexed keywords

ANNEALING; ANTIFERROELECTRICITY; ELECTRIC DISTORTION; FERROELECTRICITY; MOLECULAR DYNAMICS; PHASE TRANSITIONS; PRESSURE EFFECTS; PROBABILITY DENSITY FUNCTION;

EID: 33746271343     PISSN: 00150193     EISSN: 15635112     Source Type: Conference Proceeding    
DOI: 10.1080/00150190215126     Document Type: Article
Times cited : (4)

References (59)
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    • note
    • Here a lattice displacement ("phonon") mode is described as unstable in a particular phase if the corresponding eigen value of the interatomic force matrix (or dynamical matrix in the case of phonons) is negative. These instabilities are generally found in the cubic phase; the Brillouin zone labels used in this paper refer to that of the cubic structure.
  • 14
    • 33746287891 scopus 로고    scopus 로고
    • note
    • The quoted numbers are from Ref. [8]. Discrepancy exists among different sets of experiments.
  • 23
    • 84890775764 scopus 로고    scopus 로고
    • Somewhat similar issues are addressed for PZT 50/50 supercells in M. Fornari and D. J. Singh, Phys. Rev. B 63, 092101 (2001).
    • (2001) Phys. Rev. B , vol.63 , pp. 092101
    • Fornari, M.1    Singh, D.J.2
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    • 4243745121 scopus 로고
    • A non-exhaustive list of ab initio effective Hamiltonian studies includes: K. M. Rabe and J. D. Joannopoulos, Phys. Rev. Lett. 59, 570 (1987);
    • (1987) Phys. Rev. Lett. , vol.59 , pp. 570
    • Rabe, K.M.1    Joannopoulos, J.D.2
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    • 33749464811 scopus 로고
    • Phys. Rev. B 36, 6631 (1987);
    • (1987) Phys. Rev. B , vol.36 , pp. 6631
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    • 33746213882 scopus 로고
    • Phys. Rev. B 52, 6301 (1995);
    • (1995) Phys. Rev. B , vol.52 , pp. 6301
  • 34
    • 33746291151 scopus 로고    scopus 로고
    • Ph.D. Thesis (Yale University)
    • U. V. Waghmare, Ph.D. Thesis (Yale University, 1996).
    • (1996)
    • Waghmare, U.V.1
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    • 0000754368 scopus 로고
    • Phys. Rev. B 52, 12559 (1995).
    • (1995) Phys. Rev. B , vol.52 , pp. 12559
  • 55
    • 33746302636 scopus 로고    scopus 로고
    • note
    • We have approximated the crystal as quasi-cubic computing Fourier transform in order to compare with first principles phonon calculations [34]. Accounting for the strain relaxation will break some of the symmetries.
  • 56
    • 33746312484 scopus 로고    scopus 로고
    • note
    • Within our 3 × 2 × 2 Monkhorst-Pack grid sampling, very small β, less than 0.1°, persists, but this goes away on increasing Brillouin zone sampling.
  • 57
    • 33746300662 scopus 로고    scopus 로고
    • note
    • R(LT) have vastly different structures, and it appears much more difficult to accurately predict the similar small energy differences between them.
  • 58
    • 33746306037 scopus 로고    scopus 로고
    • note
    • 15 modes becomes more stable with pressure - consistent with analysing the eigen values of the interatomic force matrix, not the dynamical matrix. In this limited case, the former seems to be more appropriate.
  • 59
    • 33746307144 scopus 로고    scopus 로고
    • note
    • O phase.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.