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Volumn 66, Issue 12, 2005, Pages 2281-2289

Electron-hole excitations in NiO: LSDA+U-based calculations vs. inelastic X-ray scattering and ellipsometry measurements

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; ELECTRONIC STRUCTURE; ELECTRONS; ELLIPSOMETRY; HOLE MOBILITY; RESONANCE; X RAY SCATTERING;

EID: 29144464252     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2005.09.092     Document Type: Conference Paper
Times cited : (8)

References (43)
  • 12
    • 29144459388 scopus 로고    scopus 로고
    • note
    • Implementations of the LSDA+U method are now available in general-purpose codes, such as the WIEN2k package, which we use in the present work (Ref. [25]).
  • 20
    • 29144479712 scopus 로고    scopus 로고
    • K.-W. Lee , J. Kuneš, W. E. Pickett, cond-mat/0403018
    • K.-W. Lee, J. Kuneš, W. E. Pickett, cond-mat/0403018.
  • 22
    • 29144502774 scopus 로고    scopus 로고
    • note
    • z term in the electron-photon interaction, A being the vector potential. Standard quantum-mechanical manipulations show that the relevant response function is precisely that defined by Eq(4), obeying Eq (5).
  • 23
    • 29144506478 scopus 로고    scopus 로고
    • note
    • This non-trivial conclusion is behind the physical outlook we adopt, when we graft the TDDFT method into a response calculation relying on the use of the ground state provided by the LDA+U method, which is not quite a Kohn-Sham method.
  • 31
    • 29144507582 scopus 로고    scopus 로고
    • Note
    • s is typically 76 (counting the semicore states), which corresponds to keeping empty bands up to 70 eV above the gap; with this cut-off, our spectra are well converged for all energies relevant in this paper.
  • 33
    • 0346594843 scopus 로고    scopus 로고
    • Two-modulator generalized ellipsometry: Experiment and calibration
    • G.E. Jellison Jr., and F.A. Modine Two-modulator generalized ellipsometry: experiment and calibration Appl. Opt. 36 1997 8184 8189
    • (1997) Appl. Opt. , vol.36 , pp. 8184-8189
    • Jellison Jr., G.E.1    Modine, F.A.2
  • 34
    • 1642408850 scopus 로고    scopus 로고
    • Two-modulator generalized ellipsometry: Theory
    • G.E. Jellison Jr., and F.A. Modine Two-modulator generalized ellipsometry: theory Appl. Opt. 36 1997 8190 8198
    • (1997) Appl. Opt. , vol.36 , pp. 8190-8198
    • Jellison Jr., G.E.1    Modine, F.A.2
  • 37
    • 29144463968 scopus 로고    scopus 로고
    • note
    • s contains separate contributions from minority (χ s min ) and majority (χ s maj ) spin states. The demonstration that Eq. (5) holds in RPA, with χ s = χ s min + χ s maj is elementary.
  • 40
    • 29144525746 scopus 로고    scopus 로고
    • note
    • -1; several tests indicate that the optical spectrum is converged sufficiently well.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.