Pseudopotential-based first-principles approach to the magneto-optical Kerr effect: From metals to the inclusion of local fields and excitonic effects (Articolo in rivista)

Type
Label
  • Pseudopotential-based first-principles approach to the magneto-optical Kerr effect: From metals to the inclusion of local fields and excitonic effects (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.86.125139 (literal)
Alternative label
  • Davide Sangalli, Andrea Marini, Alberto Debernardi (2012)
    Pseudopotential-based first-principles approach to the magneto-optical Kerr effect: From metals to the inclusion of local fields and excitonic effects
    in Physical review. B, Condensed matter and materials physics; APS, American physical society, College Park, MD (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Davide Sangalli, Andrea Marini, Alberto Debernardi (literal)
Pagina inizio
  • 125139 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 86 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 12 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • MDM Lab, IMM, Consiglio Nazionale delle Ricerche, Via C. Olivetti, 2 I-20864 Agrate Brianza, Italy European Theoretical Spectroscopy Facilities (ETSF) Istituto di Struttura della Materia of the National Research Council, Via Salaria Km 29.3, I-00016 Monterotondo Stazione, Italy (literal)
Titolo
  • Pseudopotential-based first-principles approach to the magneto-optical Kerr effect: From metals to the inclusion of local fields and excitonic effects (literal)
Abstract
  • We propose a first-principles scheme for the description of the magneto-optical Kerr effect within density-functional theory (DFT). Though the computation of Kerr parameters is often done within DFT, starting from the conductivity or the dielectric tensor, there is no formal justification to this choice. As a first step, using as reference materials iron, cobalt, and nickel, we show that pseudopotential based calculations give accurate predictions. Then we derive a formal expression for the full dielectric tensor in terms of the density-density correlation function. The derived equation is exact in systems with an electronic gap, with the possible exception of Chern insulators, and whenever the time-reversal symmetry holds and can be used as a starting point for the inclusion of local fields and excitonic effects within time-dependent DFT for such systems. In case of metals instead we show that, starting from the density-density correlation function, the term which describes the anomalous Hall effect is neglected, giving a wrong conductivity. (literal)
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