Creat membership Creat membership
Sign in

Forgot password?

Confirm
  • Forgot password?
    Sign Up
  • Confirm
    Sign In
home > search

Now showing items 1 - 16 of 58

  • First-principles study of the structural properties and magnetism of NpNiSn

    M. Divi?  

    Download Collect
  • First-principles calculations of magnetic properties of LuFe6Al6 and UFe6Al6

    M. Divi?  

    The electronic structure and magnetic properties of the intermetallic compounds LuFe 6Al 6 and UFe 6Al 6 have been calculated using density functional theory. For scalar relativistic calculations, the FPLO code with coherent potential approximation was used. In the case of R=U with strong spin-orbit coupling at the uranium site, the APW+lo (WIEN2k) code and supercell technique was employed. The calculated total magnetic moment of 10.03 mu B for LuFe 6Al 6 is in very good agreement with the experimental value of 10.0 mu B for the saturated moment. In the case of UFe 6Al 6, a pronounced spin and orbital moment at the U site was found from supercell calculations. The calculated total magnetic moment is in fair agreement with the experimental result of 9.7 mu B for UFe 6Al 6 taking into account the limitation of the supercell calculations, including spin-orbit coupling. The theoretical electronic density of states and Sommerfeld coefficients have been obtained and are compared with the experimental results available. The site-resolved magnetic moments of the RFe 6Al 6 compounds are also provided. [All rights reserved Elsevier].
    Download Collect
  • Electronic structure and magnetism of UCoGe from first principles

    M. Divi?  

    First-principles calculations based on density-functional theory were performed on UCoGe, a ferromagnetic superconductor reported recently [N.T. Huy, A. Gasparini, D.E. de Nijs, Y. Huang, J.C.P. Klaasse, T. Gortenmulder, A. de Visser, A. Hamann, T. Garlach, H.v. Lohneysen, Phys. Rev. Lett. 99 (2007) 067006]. The electronic density of states and magnetic properties were studied using the relativistic full-potential APW plus local-orbitals method and the full-potential local-orbitals (FPLO) method, respectively. A stable ferromagnetic ground state was found. The uranium total magnetic moment is quite small (about 0.1muB) as a result of almost complete cancellation between the spin magnetic moment of 1.2muB and the opposite orbital magnetic moment of 1.1muB, resulting from strong spin-orbit coupling at the uranium site. A magnetic moment of 0.4 and 0.2muB was found at the cobalt site using the APW+lo and the FPLO method, respectively. [All rights reserved Elsevier].
    Download Collect
  • Electronic structure of RTAl (R=Y, Lu; T=Ni, Cu and Pd) compounds

    M. Divi?   P. Javorsky  

    First-principles calculations based on density-functional theory were performed for the first time on RTAl (R=Y, Lu, T=Ni, Cu, Pd) compounds. The electronic density of states and equilibrium volume were studied using the relativistic full-potential APW plus local-orbitals calculations and compared with the experimental data available. [All rights reserved Elsevier].
    Download Collect
  • The electronic structure and crystal field of RPt3Si (R=Pr, Nd, Sm) compounds

    M. Divi?   J. Peltierová-Vejpravová   J. Rusz   H. Michor   G. Hilscher   P. Blaha   K. Schwarz  

    First-principles calculations based on density-functional theory (DFT) were performed on RPt 3Si (R=Pr, Nd, Sm) for the first time. The electronic density of states (DOS) and bonding properties were studied using relativistic full-potential APW plus local orbitals calculations. The crystal-field (CF) splitting was derived for NdPt 3Si and SmPt 3Si by fitting the temperature-dependent magnetic susceptibility. The starting estimate of the CF parameters for fitting procedure was obtained from first-principles calculations based on DFT. [All rights reserved Elsevier].
    Download Collect
  • Magnetic properties of NdNi2B2C from first principles calculations

    M. Divi?   J. Rusz   H. Michor   G. Hilscher   P. Blaha   K. Schwarz  

    The crystal field (CF) interaction was calculated from first principles for the NdNi 2B 2C borocarbide. The parameters of the CF Hamiltonian were used to obtain the CF splitting of the ground state multiplet of the Nd 3+ ion. This allows a comparison of the calculated specific heat and magnetic susceptibility of NdNi 2B 2C with the experiment yielding qualitatively good agreement. [All rights reserved Elsevier]
    Download Collect
  • On the Usefulness of the LDA+U Calculations of the Crystal Field in Insulators

    M. Divi?   J. Rusz   V. Nekvasil  

    Download Collect
  • Magnetism of URhSi and URhGe: a density functional study

    M. Divi?   L.M. Sandratskii   M. Richter   P. Mohn   P. Novák  

    No abstract is available for this article.
    Download Collect
  • Electronic structure and magnetism of MnFeP1?xSix alloys from first-principles calculations

    M. Divi?   I. Turek  

    First-principles calculations of electronic structure and magnetic properties based on density-functional theory were performed for MnFeP 1-xSi x (0.44 les times les 0.60) alloys which are considered as promising magnetocaloric refrigerants. We used the full-potential APW+lo method and treated the random order of P(Si) atoms in the ZrNiAl-type structure in a virtual-crystal approximation. A non-monotonic behavior of the alloy magnetization as a function of x was obtained, in qualitative agreement with experiment, and explained in terms of the spin-polarized densities of states. [All rights reserved Elsevier].
    Download Collect
  • Structural and electronic properties of YPd5Al2

    M. Divi?   P. ?ermák   P. Javorsky  

    We present a study of structural and electronic properties of YPd 5Al 2. Specific-heat measurements reveal a relatively low Sommerfeld coefficient of the electronic contribution gamma=4.1 mJ mol -1 K -2. No superconductivity is found down to 0.4 K. First-principles electronic-structure calculations based on density-functional theory have been performed and have been compared with available experimental structural and electronic data. [All rights reserved Elsevier].
    Download Collect
  • First Principles Calculation of the Crystal Field Splitting in Rare Earth Borocarbides

    M. Divi?   J. Rusz   G. Hilscher   H. Michor   P. Blaha   K. Schwarz  

    The crystal field (CF) interaction was calculated from first principles for the RNi 2B 2C (R = Pr, Nd, Sm and Er) borocarbides. The parameters of the CF Hamiltonian were used to obtain the CF splitting of the ground state multiplets of the R 3+ ions. This allows a comparison of the calculated specific heat of NdNi 2B 2C with the experiment yielding qualitatively good agreement
    Download Collect
  • First-principles study of magnetism in NpRhAl

    M. Divi?  

    First-principles calculations based on density-functional theory were performed for the compound NpRhAl for the first time. The electronic density of states, bonding properties and equilibrium volume were studied using relativistic full-potential APW plus local orbitals calculations. The magnetocrystalline anisotropy energy was estimated from total-energy calculations and the c-axis was predicted to be the easy axis of magnetization. Finally, we employed the LSDA+ U method to mimic orbital polarization and to obtain the correct total magnetic moments in experimental equilibrium. [All rights reserved Elsevier]
    Download Collect
  • Inelastic neutron scattering spectra in f-electron compounds: first-principles calculations

    M. Divi?   J. Rusz  

    A theoretical investigation of the rare earth (R 3+) localized 4f electron states and band energy spectrum of RGa 2 intermetallics and RNi 2B 2C borocarbides is presented. To calculate the crystal field interaction, we used a parameter-free first-principles method based on density functional theory. It is shown that a reasonable and parameter-free theoretical description of the inelastic neutron scattering can be achieved, as is demonstrated for the particular cases DyGa 2 and NdNi 2 B 2C
    Download Collect
  • Density functional theory of the crystal field in dioxides

    M. Divi?   J. Kuriplach   M. Richter   L. Steinbeck  

    Presented are the results of ab initio density functional calculations for PrO 2 and UO 2 using the general potential LAPW and optimized LCAO method in the local density approximation. The crystal field splitting of ionic Pr 4+ and U 4+ ground states were calculated and compared with predictions of a superposition model
    Download Collect
  • Crystal field in rare earth intermetallics with CsCl structure

    M. Divi?   J. Kuriplach  

    Electronic structure of rare earth intermetallics REX (RE=Y,Er; X=Rh, Cu, Ag, Zn and Mg) was calculated using the full potential LAPW method in the LDA (LSDA) approximation. The crystal field (CF) splittings of RE 3+ energy levels were obtained from the aspherical components of the self-consistent potential from the region inside the RE muffin-tin sphere as well as from the interstitial region. We show that the calculated CF parameters account for the experimentally observed trend in sign and even values of CF parameter A 04langr 4rang. As the charge density of the whole crystal contributes to CF in general, we provide the discussion of contributions to CF from the different regions of REX crystals
    Download Collect
  • Electronic Structure of UGa3 Calculated by Tight Binding and LDA Methods

    M. Divi?  

    The author studies the electronic structure of UGa 3, an intermetallic compound with a simple AuCu 3 cubic crystal structure ( a=0.4248 nm). UGa 3 exhibits antiferromagnetic ordering ( TN=67 K) with magnetic moment 0.8 mu B at U-site and linear coefficient of the specific heat gamma=52 mJ mol -1 K -2. To our best knowledge there is no information about the theoretical electronic structure of this compound
    Download Collect
1 2 3 4

Contact

If you have any feedback, Please follow the official account to submit feedback.

Turn on your phone and scan

Submit Feedback