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Volumn 66, Issue 11, 2002, Pages 1151071-1151077

Sensitivity of the Mott transition to noncubic splitting of the orbital degeneracy: Application to NH3K3C60

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIUM DERIVATIVE; CARBON; POTASSIUM DERIVATIVE;

EID: 0037849227     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.115107     Document Type: Article
Times cited : (35)

References (46)
  • 18
    • 84988763971 scopus 로고    scopus 로고
    • note
    • + species, forming the orthorhombic local environment.
  • 32
    • 84988770250 scopus 로고    scopus 로고
    • note
    • Our implementation of the DMFT follows closely that of Ref. 27. The chemical potential is adjusted at each iteration, so that the desired number of electrons per site is obtained at convergence (Ref. 46). We find it advantageous to use a logarithmic mesh for the imaginary frequencies, with a low-frequency cutoff of the order of 0.02 W, to ensure convergence with the rather small number of baths per band we can include (nb=4-5). Our results are in substantial accord with those of the traditional linear mesh.
  • 33
    • 84988758184 scopus 로고    scopus 로고
    • note
    • Working at zero temperature is a quite important feature in our specific case, where the competition between the splitting A and the small quasiparticle residue z might be blurred, within a standard Monte Carlo approach, by finite-emperature effects. The exact diagonalization method suffers, however, from a severe constraint on the number of discretized conduction-band states which can be included. As a consequence, for realistic calculations with three or more degenerate orbitals a Monte Carlo approach is more appropriate (Ref. 19).
  • 41
    • 84988782159 scopus 로고    scopus 로고
    • note
    • 60 due to the slightly larger cell volume is probably overcompensated by the extra screening due to ammonia. As a net result, we expect the effective U to be substantially the same in the two compounds, as indeed seems to be the case in different fullerides.
  • 45
    • 84988780958 scopus 로고    scopus 로고
    • private communication
    • S. Wehrli (private communication).
    • Wehrli, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.