First-Principles Study of Electronic Structure of the Laves Phase ZrFe2

We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume. The 3d - 4d exchange interactions between Fe and Zr electrons lead to the antiparallel coupling for Fe 3d and Zr 4d states, which is responsible for the ferrimagnetic ordering of the compound. The resulting magnetic moment of about 1.98μB for Fe is spatially localized near the Fe site, while around Zr a small but extended negative spin states causes a moment of about -0.44 μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.     

Synthesis and physical properties of antiperovskite-type compound In0.95CNi3

The compound In_0.95CNi₃ has been synthesized and the basic properties have been investigated. It has the typical antiperovskite structure (space group Pm3m, lattice parameter 3.7836 Å). The electronic specific coefficient γ and Debye temperature Θ_D are found to be 14.1 mJ/mol K² and 372 K, respectively. It behaves as a ferromagnetic metal below the Curie temperature (577 K). The emergence of ferromagnetism is suggested to originate from the deviation of the Ni/In atomic ratio from the ideal stoichiometry. The possible mechanisms have been discussed in detail in terms of this deviation.     

Influence of carbon concentration on structural, magnetic and electrical transport properties for antiperovskite compounds AlCxMn3

The structural, magnetic and transport properties of the antiperovskite AlC_xMn₃ (1.0≤x≤1.4) are investigated. It is found that the lattice parameter a increases monotonously with nominal carbon concentration x. The Curie temperature T_C increases with increasing x from 1.0 to 1.1 and then decreases with further increasing x. The highest T_C value is 364 K, about 70 K higher than that of stoichiometric AlCMn₃ reported previously. This may be attributed to a competition between the lattice expansion and the strong Mn 3d-C 2p hybridization. Below 100 K, the resistivity can be well described as ρ(T)=ρ₀+AT², corresponding to the electron-electron scattering. A increases with x, suggesting certain changes in the electronic structure, e.g. carrier density. Above 250 K, all ρ(T) curves depart from the linear dependence on temperature and seem to take on a tendency towards saturation.     

High spin polarization in ordered Cr3Co with the DO3 structure: A first-principles study

The electronic structure of the highly ordered alloy Cr₃Co with the DO₃ structure has been studied by FLAPW calculations. It is found that the ferrimagnetic state is stable and that the equilibrium lattice constant of Cr₃Co equals 5.77 Å. A large peak in majority spin density of states (DOS) and an energy gap in minority spin DOS are observed at the Fermi level, which results in a high spin polarization of 90% in the ordered alloy Cr₃Co. The total magnetic moment of Cr₃Co is 3.12μ_B, which is close to the ideal value of 3μ_B derived from the Slater-Pauling curve. An antiparallel alignment between the moments on the Cr (A, C) sites and the Cr (B) sites is observed. Finally, the effect of lattice distortion on the electronic structure and on magnetic properties of Cr₃Co compound is studied. A spin polarization higher than 80% can be obtained between 5.55 and 5.90 Å. With increasing lattice constant, the magnetic moments on the (A, C) sites increase and the moments on the (B, D) sites decrease. They compensate each other and make the total magnetic moment change only slightly.     

Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study

The effect of doping with Cr on the electronic structure and magnetism of Co₃Al has been studied by density functional calculations. It has been found that the Cr atom has a strong site preference for the B-site in Co₃Al. With the substitution of Cr for Co, the total densities of states (DOS) change obviously: A DOS peak appears at E_F in the majority spin states and an energy gap is opened in the minority spin states. The effect of Cr in Co₃Al is mainly to push the antibonding peak of the Co (A,C) atoms high on the energy scale and to form the energy gap around E_F, and also to contribute to the large DOS peak at E_F in the majority spin direction. The calculations indicate a ferromagnetic alignment between the Co and Cr spin moments. The calculated total magnetic moment decreases and becomes closer to the Slater–Pauling curve with increasing Cr content. This is mainly due to the decrease of the Co (A,C) spin moments. At the same time, the moments of Co (B) and Cr (B) only change slightly.     

Effect of the main-group elements on the electronic structures and magnetic properties of Heusler alloys Mn2NiZ (Z=In, Sn, Sb)

The magnetic properties and electronic structure of Mn₂NiZ (Z=In, Sn, Sb) have been studied. The magnetic structure of these alloys is mainly determined by the main-group element Z instead of the distance between the Mn atoms. Electronic structure calculations suggest that Mn₂NiIn and Mn₂NiSn are both ferrimagnets with antiparallel alignment between the Mn moments. But this antiferromagnetic coupling is weakened by the increasing number of valence electrons of the Z atoms. When it comes to Mn₂NiSb, a ferromagnetic coupling between the Mn atoms is observed. Mn₂NiSn and Mn₂NiSb have been synthesized successfully. Their M_s at 5 K agree well with the theoretical value.     

Magnetic Properties and Antiferromagnetic Coupling in Inhomogeneous Zn1-xFexO Magnetic Semiconductor

Zn1-xFexO inhomogeneous oxide magnetic semiconductor films with high Fe concentration are prepared by sputtering, and fast annealing is carried out at different temperatures. It is found that magnetic properties are greatly modulated by controlling the composition inhomogeneity and subsequently fast annealing. Both ferromagnetic and paramagnetie components are found to coexist in the as-deposited Zn1-xFexO magnetic semiconductor. In particular, the antiferromagnetic coupling between the neighbouring local ferromagnetic regions is found in the as-deposited Zn0.23Fe0.77O film, and the antiferromagnetic coupling strength increases with increasing temperature from 110K to 300 K. We believe that this unusual antiferromagnetic coupling is mediated by thermally activated hopping carriers.     

Magnetic properties of half-metallic semi Heusler Co1−xCuxMnSb compounds

A study of the half-metallic character of the semi Heusler alloys Co_1−xCu_xMnSb (0?x?0.9) is presented. We investigated the saturation magnetization M_S at temperatures from 5 K to room temperature and the temperature dependence of the DC magnetic susceptibility χ above Curie temperature T_C. The magnetic moments at 5 K, for most compositions are very close to the quantized value of 4 μ_B for Mn³⁺ ion, the compound with 90% Co substituted by Cu is still ferromagnetic with M_S (5 K)=3.78 μ_B/f.u. These results emphasize the role of Co atoms in maintaining the ferromagnetic order in the material. The Curie temperature is decreased from 476 K to about 300 K as the Cu content increases from 0% to 90%. Above T_C, the χ⁻¹ vs T curves follow very well the Curie–Weiss law. The effective moment μ_eff and paramagnetic Curie temperature θ are derived. A comparison between the values of M_S at 5 K and μ_eff shows a transition from localized to itinerant spin system in these compounds.     

Ab-initio investigation of electronic properties and magnetism of half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga, In)

The electronic structures and magnetism of the half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga, In) have been investigated to search for new candidate half-metallic materials. Here, we predict that NiCrAl, and NiCrGa and NiCrIn are possible half-metals with an energy gap in the minority spin and a completely spin polarization at the Fermi level. The energy gap can be attributed to the covalent hybridization between the d states of the Ni and Cr atoms, which leads to the formation of bonding and antibonding peaks with a gap in between them. Their total magnetic moments are 1μ_B per unit cell; agree with the Slater-Pauling rule. The partial moment of Cr is largest in NiCrZ alloys and moments of Ni and Al are in antiferromagnetic alignment with Cr. Meanwhile, it is also found that FeCrAl is a normal ferromagnetic metal with a magnetic moment of 0.25μ_B per unit cell and CoCrAl is a semi-metal and non-magnetic.     

Dimensionality crossover upon magnetic saturation in Fe, Ni and Co

The magnetic saturation process of iron, nickel and cobalt single-crystal spheres is studied using neutron scattering in a vertical magnetic field. It is observed that upon magnetic saturation, the scattering intensities decrease instead of increasing. This indicates a decreasing coherent scattering with field. The spin precession around the field axis therefore can be assumed to be incoherent along directions transverse to the field. Comparison of the temperature dependence of the spontaneous magnetization measured by zero field NMR on the one hand and by the macroscopic magnetization on the other hand shows that Fe, Ni and Co are three-dimensional (3D) in the zero field ground state but one dimensional (1D) in the magnetically saturated state. The observed decrease in neutron scattering intensity is consistent with this conclusion. The change in dimensionality is associated with a crossover. Our neutron scattering study shows that the crossover occurs at a field that is smaller than the demagnetization field. The dimensionality crossover, therefore, is driven not by the field but by the associated forced magnetostriction.     

Effect of Fe substitution on the magnetic properties of half-Heusler alloy CoCrAl

The effect of Fe substitution for the vacant site in half-Heusler alloy CoCrAl is studied. A series of single phase CoFe_xCrAl (x=0.0, 0.25, 0.5, 0.75 and 1.0) alloys has been successfully synthesized. The lattice constant is found to increase almost linearly with increasing Fe content, indicating Fe atoms enter the lattice of CoCrAl instead of existing as a secondary phase. When Fe entering the vacant site, spin polarization occurs and the alloy turns from a semimetal in CoCrAl to a half-metallic ferromagnet (HMF) in CoFeCrAl. This is due to the reconstruction of the energy band with Fe substitution. The Curie temperature and saturation magnetic moments are enhanced and increase monotonically with increasing Fe content. The variation of the spin moment follows the Slater-Pauling curve and agrees with the theoretical calculation as well.     

Magnetic properties of RNi5−xCux intermetallics

The magnetic properties have been studied for the series of RNi_5−xCu_x intermetallics with R=Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu; x  ?2.5. Compositional dependences of magnetic susceptibility for the Pauli paramagnets (R=Y, La, Ce, Lu) and the Curie temperature for ferromagnets (R=Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm) have maximum at x=0.2–0.4$x=0.2–0.4$ and 1, respectively. The substitution of Cu for Ni is accompanied by decreasing spontaneous magnetic moment and increasing coercive force of all ferromagnetic RNi_5−xCu_x but GdNi_5−xCu_x. These results are explained in the frame of band magnetism, random local crystal field, and domain wall pinning theories.     

Magnetic and optical properties of Fe2VAl and Fe3Al

Full-potential linearized augmented plane wave plus local orbital method (FPLAPW + lo) calculations were performed for Fe₂VAl and Fe₃Al in order to investigate magnetic and optical properties and to show the origin of various optical transitions. It was found that the lattice constant and spin magnetic moments with the GGA method differ more from the respective experimental values than those calculated with the LSDA method. Furthermore, our calculated lattice constant and spin magnetic moments with the LSDA method were in overall better agreement with experiment. Our predictions agreed well with recent experimental reflectivity spectra. Meanwhile, the spectral peaks at the transitions were analyzed from the imaginary part of the dielectric function.     

Can we explain the coexistence of ferromagnetism and superconductivity based on two parameters model?

A possible explanation about the coexistence of ferromagnetism (FM) and superconductivity (SC) based on a two parameters mean field model in a two-dimensional system is discussed. The key feature of this model is that there are two independent parameters which are responsible for ferromagnetism and superconductivity, respectively. We point out that the coexisting FM and s-wave pairing SC state is energetically not favorable among all possible state. We generalize the two parameter model to include the coexistence of FM with p-wave SC. We find that the phase diagram is not consistent with what experimentally discovered in UGe₂.     

Electronic structure and magnetism of FeGe2

The electronic band structure of FeGe₂ has been calculated using the self-consistent full potential non-orthogonal local orbital minimum basis scheme based on the density functional theory. In the band structure of FeSn₂, Fe 3d and Sn 5p states play important roles near the Fermi level. Our calculations show that large enhancement of the static susceptibility over its non-interacting value is found due to a peak in the density of states at the Fermi level.     

Electronic structure and magnetic properties of Y4Co3

The electronic structure of Y₄Co₃ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y₄Co₃ is very close to ferromagnetic instability. The Fermi surfaces are composed mainly of 3d electrons of Co and 4d electrons of Y.     

Crystal growth, structure and ferromagnetic properties of a Ce3Pt23Si11 single crystal

A high-quality single crystal of Ce₃Pt₂₃Si₁₁ has been grown using the Czochralski method. The crystal structure is presented and the chemical composition has been checked using an electron microprobe analyzer. Measurements of the electrical resistivity and magnetic susceptibility performed at low temperature show a ferromagnetic transition at T_c=0.44 K.     

Superconducting Transition Temperature and Metal--Semiconductor Transition Temperature in YBa2Cu4O8/La0.67Ca0.33MnO3/YBa2Cu4O8 Trilayer Films

YBa₂Cu₄O₈/La_0.67Ca_0.33MnO₃/YBa₂Cu₄O₈(YBCO/LCMO/YBCO) trilayer films were prepared by magnetron facing-target sputtering. For the first time, the oscillatory behaviour of superconducting transition temperature T_c,ON with the thickness of LCMO (d_L) has been observed. The strongest nonmonotonic information in the T_c,ON--d_L curves appears clearly when d_L is larger than the critical thickness d_L^CR. The metal--semiconductor transition temperature can only be detected at d_L>d_L^CR. The dependence on the ferromagnetic spacer layer in YBCO/LCMO/YBCO systems suggests strongly the interplay of ferromagnetic and superconducting couplings.     

Electronic structure of nearly ferromagnetic compound HfZn2

The electronic structure of HfZn₂ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn₂ shows ferromagnetic instability. Large enhancement of the static susceptibility over its non-interacting value is found due to a peak in the density of states at the Fermi level.