27 research outputs found
Electronic properties of CeNiAl4 based on ab initio calculations and XPS measurements
The CeNiAl4 compound crystallizes in an orthorhombic YNiAl4-type structure with a Cmcm space group.
The earlier susceptibility data and X-ray photoelectron spectroscopy (XPS) suggested a localized character of the 4f states in CeNiAl4 with a valence state close to a Ce3 ion. In this work we present a combined theoretical and experimental study of the electronic structure for the Kondo dense system CeNiAl4 based on the XPS data and ab initio calculations. Using the band structure calculations the theoretical XPS valence band spectra are evaluated. Below the Fermi energy the total density of states contains mainly 3d states of Ni hybridized with Ce 4f states
The Electronic and Magnetic Properties of YbxGd1-xNi5 Systems
The intermetallic compounds YbxGd1¡xNi5 crystallize in the hexagonal CaCu5-type structure. Based on
wide ranging SQUID-type magnetometer, it was shown that the saturation magnetization decreases with growing
concentration of ytterbium. The opposite tendency was observed for the Sommerfeld coefficient obtained in the
heat capacity measurements. These results are confirmed using ab initio band structure calculations
Magnetic properties of (FeCo)B alloys and the effect of doping by 5 elements
We have explored, computationally and experimentally, the magnetic properties
of \fecob{} alloys. Calculations provide a good agreement with experiment in
terms of the saturation magnetization and the magnetocrystalline anisotropy
energy with some difficulty in describing CoB, for which it is found that
both full potential effects and electron correlations treated within dynamical
mean field theory are of importance for a correct description. The material
exhibits a uniaxial magnetic anisotropy for a range of cobalt concentrations
between and . A simple model for the temperature dependence of
magnetic anisotropy suggests that the complicated non-monotonous temperature
behaviour is mainly due to variations in the band structure as the exchange
splitting is reduced by temperature. Using density functional theory based
calculations we have explored the effect of substitutional doping the
transition metal sublattice by the whole range of 5 transition metals and
found that doping by Re or W elements should significantly enhance the
magnetocrystalline anisotropy energy. Experimentally, W doping did not succeed
in enhancing the magnetic anisotropy due to formation of other phases. On the
other hand, doping by Ir and Re was successful and resulted in magnetic
anisotropies that are in agreement with theoretical predictions. In particular,
doping by 2.5~at.\% of Re on the Fe/Co site shows a magnetocrystalline
anisotropy energy which is increased by 50\% compared to its parent
(FeCo)B compound, making this system interesting, for
example, in the context of permanent magnet replacement materials or in other
areas where a large magnetic anisotropy is of importance.Comment: 15 pages 17 figure
Giant crystal-electric-field effect and complex magnetic behavior in single-crystalline CeRh3Si2
Single-crystalline CeRh3Si2 was investigated by means of x-ray diffraction,
magnetic susceptibility, magnetization, electrical resistivity, and specific
heat measurements carried out in wide temperature and magnetic field ranges.
Moreover, the electronic structure of the compound was studied at room
temperature by cerium core-level x-ray photoemission spectroscopy (XPS). The
physical properties were analyzed in terms of crystalline electric field and
compared with results of ab-initio band structure calculations performed within
the density functional theory approach. The compound was found to crystallize
in the orthorhombic unit cell of the ErRh3Si2 type (space group Imma -- No.74,
Pearson symbol: oI24) with the lattice parameters: a = 7.1330(14) A, b =
9.7340(19) A, and c = 5.6040(11) A. Analysis of the magnetic and XPS data
revealed the presence of well localized magnetic moments of trivalent cerium
ions. All physical properties were found to be highly anisotropic over the
whole temperature range studied, and influenced by exceptionally strong
crystalline electric field with the overall splitting of the 4f1 ground
multiplet exceeding 5700 K. Antiferromagnetic order of the cerium magnetic
moments at TN = 4.70(1)K and their subsequent spin rearrangement at Tt =
4.48(1) K manifest themselves as distinct anomalies in the temperature
characteristics of all investigated physical properties and exhibit complex
evolution in an external magnetic field. A tentative magnetic B-T phase
diagram, constructed for B parallel to the b-axis being the easy magnetization
direction, shows very complex magnetic behavior of CeRh3Si2, similar to that
recently reported for an isostructural compound CeIr3Si2. The electronic band
structure calculations corroborated the antiferromagnetic ordering of the
cerium magnetic moments and well reproduced the experimental XPS valence band
spectrum.Comment: 32 pages, 12 figures, to appear in Physical Review
The Electronic and Magnetic Properties of UGe Compound
The UGe system crystallizes in the orthorhombic ThIn-type structure. The uranium atoms occupy three crystallographic sites with interatomic U-U distances like below and above the Hill limit. The band structure has been calculated by using the density functional theory and generalized gradient approximation. Ab initio calculations were performed based on the full-potential local-orbital minimum-basis code. Calculations showed that all three types of uranium atoms are magnetically ordered with antiparallel alignment of the magnetic moments. For uranium atoms with an interatomic distance below the Hill limit magnetic moments are significantly reduced due to hybridization effects
Electronic Structure and Magnetic Properties οf the Compound
The compound crystallizes in the tetragonal type structure with space group P4/nmm. The compound orders ferromagnetically at 150 K with a spontaneous magnetic moment of about 1.8 per formula unit. We present results of fully relativistic band structure calculations based on the full-potential local-orbital minimum-basis scheme (FPLO-5.10-20) and compare magnetic moments obtained from calculations without and with orbital polarization corrections. The magnetic behavior of the Co atoms remains unknown
Electronic Structure and Magnetic Properties of the Compound
The electronic band structure of is calculated using full potential linearized augmented plane wave implemented in the WIEN2k code. Calculations were started with the exchange-correlation potential in the form proposed by Perdew, Burke and Ernzerhof (PBE). We additionally studied PBE+U approach with the Coulomb repulsion energies U applied to the uranium 5f orbital and varying from 0 to 4 eV. PBE+OP with orbital polarization term was one more tested approach. To reproduce magnetic sequence ++- a doubled in c axis supercell is built. Initial magnetic moments on inequivalent uranium atoms are assumed to be opposite. The antiferromagnetic ground state is confirmed by comparison of total energies calculated for various magnetic configurations. Results of PBE+U(1.0 eV)+J(0.5 eV) and PBE+OP approaches are in the best agreement with the neutron scattering measurements of magnetic moments. The calculated total magnetic moment on uranium atoms is predicted to be equal to 1.47