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Träfflista för sökning "WFRF:(Delin I.) srt2:(2010-2014)"

Sökning: WFRF:(Delin I.) > (2010-2014)

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  • Panda, Swarup K., et al. (författare)
  • A charge self-consistent LDA plus DMFT study of the spectral properties of hexagonal NiS
  • 2014
  • Ingår i: New Journal of Physics. - : IOP Publishing. - 1367-2630. ; 16, s. 093049-
  • Tidskriftsartikel (refereegranskat)abstract
    • The electronic structure and spectral properties of hexagonal NiS have been studied in the high temperature paramagnetic phase and low temperature anti-ferromagnetic phase. The calculations have been performed using charge self-consistent density-functional theory in local density approximation combined with dynamical mean-field theory (LDA+DMFT). The photoemission spectra (PES) and optical properties have been computed and compared with the experimental data. Our results show that the dynamical correlation effects are important to understand the spectral and optical properties of NiS. These effects have been analyzed in detail by means of the computed real and imaginary part of the self-energy.
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  • Panda, S. K., et al. (författare)
  • Effect of spin orbit coupling and Hubbard U on the electronic structure of IrO2
  • 2014
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 89:15, s. 155102-
  • Tidskriftsartikel (refereegranskat)abstract
    • We have studied in detail the electronic structure of IrO2 including spin orbit coupling (SOC) and electronelectron interaction, both within the generalized gradient approximation plus Hubbard U (GGA+ U) and GGA plus dynamical mean field theory (GGA+ DMFT) approximations. Our calculations reveal that the Ir t(2g) states at the Fermi level largely retain the J(eff) = 1/2 character, suggesting that this complex spin orbit entangled state may be robust even in metallic IrO2. We have calculated the phase diagram for the ground state of IrO2 as a function of U and find a metal insulator transition that coincides with a magnetic phase change, where the effect of SOC is only to reduce the critical values of U necessary for the transition. We also find that dynamic correlations, as given by the GGA+ DMFT calculations, tend to suppress the spin- splitting, yielding a Pauli paramagnetic metal for moderate values of the Hubbard U. Our calculated optical spectra and photoemission spectra including SOC are in good agreement with experiment, demonstrating the importance of SOC in IrO2.
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