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Träfflista för sökning "WFRF:(Araujo Carlos M.) srt2:(2010-2014)"

Sökning: WFRF:(Araujo Carlos M.) > (2010-2014)

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1.
  • Huang, L. M., et al. (författare)
  • Defect-induced strong ferromagnetism in Cr-doped In2O3 from first-principles theory
  • 2010
  • Ingår i: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 150:13-14, s. 663-665
  • Tidskriftsartikel (refereegranskat)abstract
    • We demonstrate by means of first-principles calculations that the high Curie temperature observed in Cr-doped In2O3 is mediated by intrinsic p-type defects, namely In vacancies or O interstitials. Charge transfer from Cr 3d states to the hole states formed by these defects makes Cr ions in the mixed valence state, giving rise to a strong ferromagnetic coupling. Calculated formation energies of various defects also show that doping Cr in In2O3 could greatly lower the formation energies of p-type intrinsic defects even in oxygen-deficient growth conditions. These results advance our understanding of the underlying physics of diluted magnetic oxides.
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2.
  • Kaewmaraya, Thanayut, et al. (författare)
  • Water adsorption on ZnO(10(1)over-bar0) : The role of intrinsic defects
  • 2012
  • Ingår i: Europhysics letters. - : IOP Publishing. - 0295-5075 .- 1286-4854. ; 97:1, s. 17014-
  • Tidskriftsartikel (refereegranskat)abstract
    • Density functional theory (DFT) calculations have been performed to investigate the interaction of water molecules with bare and defective ZnO(10 (1) over bar0) surfaces. We show that at high coverages water molecules avoid adsorption close to defect sites, whereas at low coverages adsorption on defective surfaces show a similar adsorption pattern to those adsorbed on the defect-free surface, adsorbing in a molecular fashion. Finally we show that the electronic structure of the defective non-polar surface is not much affected by the adsorption of water, with exception of the O-defect surfaces.
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