Scalar relativistic spin polarized electronic structure of ferromagnetic Fcc GdAl2

One-particle electronic states of ferromagnetic single crystal Laves phase iG2s calcudlatedΑ withl the help of augmented spherical waves, based on density functional theory. Density of states, partial densities of states are presented. The behavior of the spectrum in the vicinity of the Fermi energy and the number of occupied states are discussed in detail

Electronic and magnetic properties of Y (FeV)12 compound and its carbides

Electronic and magnetic properties of body centered tetragonal YFe8V4 carbon doped compounds were determined by tight-binding linear muffin-tin orbitals method assuming experimental values of lattice constants. Total, partial densities of states and magnetic moments for YFe8V4 and its carbides for different positions of carbon within unit cell of parent compound were calculated and discussed. In spite of carbides' unit volume decrease enhancement of magnetization and Curie temperature were obtained. Results are in quantitative agreement with experimental data

Application of the polaronic heavy fermion to the properties of the Fe2+xV1-xAl alloys

The non-Fermi liquid behaviour of the Heusler-type l'b2. xYi XA1 alloys was investigated with the use of ab initio and many-body methods. Calculations have shown that the narrow d band originating from the impurity Fe atoms is responsible for the unusual temperature dependence of different physical properties of these materials

Band structure and magnetic properties of Do3 type Fe3-xVxAl alloys : Super cel approach

The electronic structure of Fe 3 -xVxAl alloys was calculated using the super-cell methodology of alloy modeling. The concentration range of x = 0.0=1.0 was investigated. For a concentration of x = 0.0625 the energy based analysis reveals that vanadium prefers to replace the Fe atom at sites with the octahedral coordination. It was found that the iron atoms coordinated by the eight nearest-neighbor Fe atoms preserve their high magnetic moment up to a concentration of x = 0.9375 even though the average total magnetic moment goes to zero. The relatively high ( ≈ —1.0μB) negative magnetic moment of V remains constant up to x 0.5. In the concentration range of x = 0.75 0.9375 the gap at εF of the minority density of states is observed while the majority density of states displays a sharp peak structure at the Fermi energy. This feature suggests the heavy-fermion behavior of the Fe2VAl compound

Electronic structure and electron transport properties of (GdxYx )2 in compounds

Based on the electronic structure of the ferromagnetic Gd 2 In and (Gd0.5 Y0.5) 2 In compounds the high-temperature magnetic part of the electrical resistivity of (Gd 1-x Yx ) 2 Ιn as a function of Y concentration was calculated and analyzed. The main interaction which causes the finite magnetic part of the conductivity was assumed in a form of stochastically distributed in space S—f interaction. The calculated resistivity of (Gd1-xYx)2Ιn alloys qualitatively reproduces the experimental data

Magnetic and electronic properties of disordered (Gd 1-xYx) 7Pd 3alloys : theoretical study

The ab initio study of electronic and magnetic properties of (Gd1xYx)7Pd3 alloys are presented. The electronic structure calculations were performed using FP-LAPW method. Basing on the ground-state single-electron results the many particle s f model for disordered alloy with strongly correlated band electrons was parameterized. The concentration dependence of the band structure, magnetic moment, and the Curie temperature is presented and discussed in reference to experimental data

Ab initio study of electronic structure and magnetic properties of Gd(Ni 1-xFex)3 alloys

We present the ab initio investigations of the electronic and magnetic properties of magnetocaloric Gd(Ni1xFex)3 alloys. To simulate fractional concentrations the supercell approach was implemented and di erent con gurations of iron atoms were considered. Energetical analysis of site preference and magnetic order was performed. The concentration dependence of the averaged total and local magnetic moments and of the valence band photoemission spectra are presented and discussed in reference to experimental data

Electrical conductivity for strongly correlated and hybridized Hubbard band

The magnetic and electrical transport properties of strongły correlated Hubbard band (f-band) hybridizing with the non-correlated conduction band (c-band) was studied. The many-body modeł Hamiltonian was treated within the modified alloy analogy scheme and the resulting one-body problem was solved with the use of coherent potential approximation. Within the Kubo-- Greenwood formalism the dc electrical conductivity for bcc magnetic system was calculated and its variation with temperature and number of electrons was examined for different values of the Coulomb and hybridization (V) coupling constants. We found that the effect of strong correlations and hybridization on the conductivity is similar to that produced by the scattering due to the S—f interaction (spin disorder resistivity)

Ab initio study of the 57 Fe electric field gradient in (FeAl)1-xTx(T=3d element) dilute alloys with B2-type structure

We present an ab initio study of the electric field gradient at Fe nuclei in the series of (FeAl)1¡xTx dilute alloys with B2-type crystal structure. The ternary additions T, of concentration x ¼ 0:06, from the group of 3d-type transition metals (Ti, V, Cr, Mn, Co, Ni, Cu) are considered. Lattice, local valence electron (3d, 4p) and weakly bound 3p core electron contributions to electric field gradient are separated out and discussed in the context of the T-atom site preference and changes of the electronic structure upon alloying. Contrary to earlier reports, we found that for most Fe nuclei the dominant contribution comes from the d-type valence electrons cancelled partially by the 3p and 4p electric field gradients which are both of opposite sign to that of the 3d one. The shielding effect of 3p semicore electrons is found and related to the electric ¯eld gradient contributed by the local valence electrons

Resistivity of the (Gd1-xYx) in alloys as high temperatures two band model approach

Two-band model for the substitutionary binary alloy of different rare earth metals with relatively simple 4f multiplet structure placed within the transition metal host matrix was proposed and applied to (Gd1-xYx)2In. The main interaction which causes the magnetic part of the resistivity was assumed in a form of stochastically distributed in space s— f interaction. The calculated high temperature spin disorder resistivity of (Gdx1- Yx )2In alloys reproduces well the experimental alloys data