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Volumn 71, Issue 9, 2005, Pages

Origin of the 20-electron structure of Mg 3MnH 7: Density functional calculations

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; COMPLEX FORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD; ELECTRON; HEAT; IONIZATION; MOLECULAR STABILITY;

EID: 20344366790     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.092107     Document Type: Article
Times cited : (8)

References (25)
  • 2
    • 0001721498 scopus 로고    scopus 로고
    • K. Yvon, Chimia 52, 613 (1998).
    • (1998) Chimia , vol.52 , pp. 613
    • Yvon, K.1
  • 17
    • 85083133390 scopus 로고    scopus 로고
    • note
    • 0 for the H.
  • 18
    • 0001561320 scopus 로고
    • While the LDA typically underestimates band gaps in semiconductors and ionic insulators, crystal field splittings and gaps arising from crystal field splittings do not generally suffer from this problem; L. F. Mattheiss, Phys. Rev. B 43, 1863 (1991).
    • (1991) Phys. Rev. B , vol.43 , pp. 1863
    • Mattheiss, L.F.1
  • 20
    • 85083151882 scopus 로고    scopus 로고
    • note
    • -1 ion by mimicking the Coulomb field of the surrounding cations. In the present calculations, we used a Watson sphere radius of 3.0 Å.
  • 24
    • 85083145282 scopus 로고    scopus 로고
    • note
    • 2 molecule as calculated in the LDA is not a good reference in the sense that the LDA error for the molecule and H in condensed phases is different.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.