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Träfflista för sökning "WFRF:(Punkkinen Marko Patrick John) srt2:(2012)"

Search: WFRF:(Punkkinen Marko Patrick John) > (2012)

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1.
  • Laukkanen, P., et al. (author)
  • Formation and destabilization of Ga interstitials in GaAsN : Experiment and theory
  • 2012
  • In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 86:19, s. 195205-
  • Journal article (peer-reviewed)abstract
    • Using first-principles total energy calculations we have found complex defects induced by N incorporation in GaAsN. The formation energy of the Ga interstitial atom is very significantly decreased due to local effects within the defect complex. The stability of the Ga interstitials is further increased at surfaces. The present results suggest that the energetically favorable Ga interstitial atoms are much more abundant in GaAsN than the previously considered N defects, which have relatively large formation energies. Our synchrotron radiation core-level photoemission measurements support the computational results. The formation of harmful Ga interstitials should be reduced by incorporating large group IV B atoms in GaAsN.
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2.
  • Zhang, Huaeli, et al. (author)
  • Elastic parameters of paramagnetic iron-based alloys from first-principles calculations
  • 2012
  • In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 85:5, s. 054107-
  • Journal article (peer-reviewed)abstract
    • The elastic properties of paramagnetic (PM) Fe1-xMx (M = Al, Si, V, Cr, Mn, Co, Ni, and Rh; 0 <= x <= 0.1) solid solutions in the body-centered-cubic (bcc) and face-centered-cubic (fcc) structures are investigated using the exact muffin-tin orbital density functional method in combination with the coherent-potential approximation and disordered local-magnetic-moment model. All impurities considered here enlarge or leave nearly constant the equilibrium volume of PM Fe but at the same time produce both positive and negative changes in the elastic parameters. Some of the alloying elements induce opposite effects on shear elastic parameters C' and C-44 of PM bcc and fcc Fe, which is discussed. With a few exceptions, we find that the alloying effects on PM bcc Fe are smaller than on PM fcc Fe. The trends in the tetragonal elastic constant C' show a general correlation with the trends obtained for the bcc-fcc lattice energy difference.
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