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Sökning: WFRF:(Svane O)

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  • Kanchana, Venkatakrishnan, et al. (författare)
  • Density functional study of elastic and vibrational properties of the Heusler-type alloys Fe2VAl and Fe2VGa
  • 2009
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 80:12, s. 125108-
  • Tidskriftsartikel (refereegranskat)abstract
    • The structural and elastic properties as well as phonon-dispersion relations of the Heusler-type alloys Fe2VAl and Fe2VGa are computed using density functional and density-functional perturbation theory within the generalized-gradient approximation. The calculated equilibrium lattice constants agree well with the experimental values. The elastic constants of Fe2VAl and Fe2VGa are predicted. From the elastic constants the shear modulus, Young's modulus, Poisson's ratio, sound velocities, and Debye temperatures are obtained. By analyzing the ratio between the bulk and shear moduli, we conclude that both Fe2VAl and Fe2VGa are brittle in nature. The computed phonon-dispersion relation shows that both compounds are dynamically stable in the L2(1) structure without any imaginary phonon frequencies. The isomer shifts in Fe in the two compounds are discussed in terms of the Fe s partial density of states, which reveal larger ionicity/less hybridization in Fe2VGa than in Fe2VAl. For the same reason the Cauchy pressure is negative in Fe2VAl but positive in Fe2VGa.
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  • Svane, A, et al. (författare)
  • Electronic-structure calculations of praseodymium metal by means of modified density-functional theory
  • 1997
  • Ingår i: PHYSICAL REVIEW B-CONDENSED MATTER. - : AMER INST PHYSICS. - 0163-1829. ; 56:12, s. 7143-7148
  • Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
    • Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Prf electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIG
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  • Temmerman, WM, et al. (författare)
  • Electronic configuration of Yb compounds
  • 1999
  • Ingår i: PHYSICAL REVIEW LETTERS. - : AMERICAN PHYSICAL SOC. - 0031-9007. ; 83:19, s. 3900-3903
  • Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
    • The total energy differences between divalent and trivalent configurations of Yb ions in a number of Yb compounds are studied. Two different band theoretical methods, which differ in the treatment of the localized f electrons, are used. The results show t
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  • Resultat 1-10 av 11

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