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Volumn 55, Issue 4, 1985, Pages 418-421

Band gaps and electronic structure of transition-metal compounds

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EID: 4243761984     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.55.418     Document Type: Article
Times cited : (2775)

References (32)
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    • London, Can. J. Phys., 34, 6, 1356, and Philos. Mag., 287
    • (1949) Sect. A , vol.62 , pp. 416
    • Mott, N.F.1    Soc2
  • 9
    • 36149009858 scopus 로고
    • and in Magnetism, edited by G. Radon and H. Suhl (Academic, New York, 1963), Vol. 1, p. 25, and in Solid State Physics, edited by F. Seitz and D. Turnbull (Academic, New York, 1963), Vol. 14, p. 95.
    • (1959) Phys. Rev. , vol.115 , pp. 2
    • Anderson, P.W.1
  • 18
    • 84927449334 scopus 로고    scopus 로고
    • The anion valence-band width is determined mainly by ligand-ligand hybridization as shown by band-structure calculations (Ref. 3 and R. Coehoorn, private communication).
  • 19
    • 84927449331 scopus 로고    scopus 로고
    • Coehoorn, Ref. 12.
  • 24
    • 84927449318 scopus 로고    scopus 로고
    • For each irreducible representation we obtain the lowest-energy state and the excitation spectrum. The full excitation spectrum then includes excitations between the ground-state irreducible representation and other states of the same or other irreducible representation.
  • 25
    • 84927449317 scopus 로고    scopus 로고
    • Compared to the excitation spectrum calculated by density functional theory an additional energy is therefore required to separate the electron from its exchange-correlation hole as present in the ground state.
  • 26
    • 84927449316 scopus 로고    scopus 로고
    • Note that this diagram represents the states used for only one of the many irreducible representations for each of the three problems.
  • 27
    • 84927449315 scopus 로고    scopus 로고
    • J. Zaanen and G. A. Sawatzky, to be published.
  • 29
    • 84927449313 scopus 로고    scopus 로고
    • For example, for a Ni2+_ d8 [3 A2g ( eg2 )] state, the degeneracy is 2 so that the effective hybridization interaction is sqrt 2 T.
  • 30
    • 84927449311 scopus 로고
    • For example, a two-particle Green's function can be obtained exactly in a manner similar to that recently presented for Auger spectra of impurities in metals. In this paper it is also shown how the different irreducible representations can be treated. M. Vos
    • (1983) Phys. Rev. B , vol.29 , pp. 3074
    • van der Marel, D.1    Sawatzky, G.A.2
  • 31
    • 84927449309 scopus 로고    scopus 로고
    • For example, if the dispersional part of the d-band width is greater than U a metallic state may prevail (see Ref. 3) although the crystal structure may be such as to open up a one-electron gap as in Ti2 O3_.
  • 32
    • 84927449307 scopus 로고    scopus 로고
    • F. Jellinek, Inorganic Sulphur Chemistry (Elsevier, Amsterdam, 1968), p. 669; MTP International Review of Science, Inorganic Chemistry Series I (Butterworths, London, 1972), Vol. 5, p. 339.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.