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Träfflista för sökning "WFRF:(Vekilov Y. K.) srt2:(2004)"

Search: WFRF:(Vekilov Y. K.) > (2004)

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1.
  • Isaeva, E. I., et al. (author)
  • Ab initio phonon calculations for Ll(2) Ni3Al and B2NiAl
  • 2004
  • In: Solid State Communications. - : Elsevier BV. - 0038-1098 .- 1879-2766. ; 129:12, s. 809-814
  • Journal article (peer-reviewed)abstract
    • The phonon spectra and phonon density of states of the Ni3Al and NiAl intermetallic compounds are calculated from first principles using the linear response method in conjunction with ultrasoft pseudopotentials. The calculated phonon dispersion curves are in good agreement with available experimental results from inelastic neutron scattering.
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2.
  • Ponomareva, A., et al. (author)
  • Ab initio investigations of surface magnetism in V-Mo
  • 2004
  • In: Journal of Magnetism and Magnetic Materials. - : Elsevier BV. - 0304-8853 .- 1873-4766. ; 272-276, s. 1198-1200
  • Journal article (peer-reviewed)abstract
    • Magnetic properties of the (0 0 1) surface of pure vanadium and disordered binary Mo-V alloys have been investigated from the first-principles by means of the LMTO-GF-CPA technique, the fixed spin moment method, and the direct exchange Monte-Carlo statistical mechanics simulations. The binary alloys, as well as pure constituent metals, are nonmagnetic in the bulk. However, we have shown that the (1 0 0) surface of uniformly random and segregated Mo-V alloys is magnetic. The magnetism of the V monolayer on the Mo(0 0 1) surface has also been studied. In particular, the surface relaxation effect has resulted in a reduction of the magnetic moments for V atoms, but the surface magnetism is still present in the system. Including of semi-core states as valence ones does not alter this conclusion.
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