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Volumn 84, Issue 24, 2000, Pages 5580-5583

Theoretical and computational study of high-pressure structures in barium

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BAND STRUCTURE; CRYSTAL LATTICES; DISLOCATIONS (CRYSTALS); ELECTRON ENERGY LEVELS; ELECTRONS; HIGH PRESSURE EFFECTS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; STABILITY;

EID: 0033721680     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.84.5580     Document Type: Article
Times cited : (47)

References (19)
  • 5
    • 0342774403 scopus 로고    scopus 로고
    • note
    • The calculations omit zero-point phonons and relativistic effects in the valence electrons, but the energy differences due to these are expected to be extremely small. Calculations using spin-dependent functionals indicate that Ba IV is nonmagnetic.
  • 9
    • 1842816907 scopus 로고
    • 3 set (84 special k points); for hep, a 9 × 9 × 11 set (150 special k points); and for Ba IV, a 3 × 3 × 4 set (12 special k points). Convergence was tested against larger sets in each dimension.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.J.1    Pack, J.D.2
  • 11
    • 0342774398 scopus 로고    scopus 로고
    • note
    • host/2, which in turn corresponds to a monoclinic angle of 98° compared with 96.15° reported experimentally.
  • 13
    • 0343209028 scopus 로고    scopus 로고
    • note
    • host while the latter was 0.01% smaller. These offsets must be specified to perform the calculations but represent a choice of position along the incommensurate chain rather than a measurable quantity.
  • 18
    • 0342774396 scopus 로고    scopus 로고
    • private communication
    • V. F. Degtyareva (private communication).
    • Degtyareva, V.F.1
  • 19
    • 0343644611 scopus 로고    scopus 로고
    • note
    • More complex structures involving alternate chains moving up and down are also consistent with our results.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.