Local moment formation in transitional alloys

Starting from a band picture we compute the magnetic moment of transitional impurities in transitional binary alloys and we study their dependence upon host concentration and upon local environment; we study also the energy difference between the paramagnetic state and the ferromagnetic state of the impurity. Applications to the RhPd(Co) and NbMo(Fe) systems are presented.     

Magnetic properties of diluted magnetic semiconductors: Quantum Monte Carlo approach

The magnetic correlation between magnetic impurities in semiconductors is investigated by performing the quantum Monte Carlo (QMC) simulation. The Anderson Hamiltonian with the realistic parameters obtained by the local density approximation (LDA) calculation is employed. The LDA calculation gives a dispersion of the host (GaAs) electron and the mixing energy between host and magnetic impurity (Mn). The mixing between host and impurity electrons generates the impurity bound state in the energy gap of semiconductors. The long range ferromagnetic coupling is observed when the Fermi energy locates between the band edge and the impurity bound state. The ferromagnetic coupling is enhanced by decreasing temperature.     

Variational method for magnetic impurities in metals: III. Impurity pairs

Applying a variational method to the generalized Wolff model, we have investigated the effect of impurity-impurity interaction on the formation of local moments in the ground state. The direct coupling between the impurities is found to be more important than the interaction between the impurities and the host conduction electrons, as far as the formation of local moments is concerned. Under certain conditions we also observe different valences on different impurities.     

Fractional impurity moments in two-dimensional noncollinear magnets

We study dilute magnetic impurities and vacancies in two-dimensional frustrated magnets with noncollinear order. Taking the triangular-lattice Heisenberg model as an example, we use quasiclassical methods to determine the impurity contributions to the magnetization and susceptibility. Most importantly, each impurity moment is not quantized but receives nonuniversal screening corrections due to local relief of frustration. At finite temperatures, where bulk long-range order is absent, this implies an impurity-induced magnetic response of Curie form, with a prefactor corresponding to a fractional moment per impurity. We also discuss the behavior in an applied magnetic field, where we find a singular linear-response limit for overcompensated impurities.     

The exchange interaction effect in the scanning tunneling spectroscopy of a two-orbital Anderson impurity on metallic surface

We investigate the scanning tunneling spectroscopy (STS) of a two-orbital Anderson impurity adsorbed on a metallic surface by using the numerical renormalization group (NRG) method. The density of state of magnetic impurity and the local conduction electron are calculated. We obtain the Fano resonance line shape in the STM conductance at zero temperature. For the impurity atom with antiferromagnetic inter-orbital exchange interaction and a spin singlet ground state, we show that a dip in the STM spectra around zero bias voltage regime and side peaks of spin excitation can be observed. The spin excitation energy is proportional to the exchange interaction strength. As the exchange interaction is ferromagnetic, the underscreened Kondo effect dominates the low energy properties of this system, and it gives rise to drastically different STM spectra as compared with the spin singlet case.     

Phase diagram of the disordered RKKY model in dilute magnetic semiconductors

We consider ferromagnetism in spatially randomly located magnetic moments, as in a diluted magnetic semiconductor, coupled via the carrier-mediated indirect exchange RKKY interaction. We obtain, via Monte Carlo calculations, the magnetic phase diagram as a function of the impurity moment density n(i) and the relative carrier concentration n(c)/n(i). As evidenced by the diverging correlation length and magnetic susceptibility, the boundary between ferromagnetic and nonferromagnetic phases constitutes a line of zero temperature critical points which can be viewed as a magnetic percolation transition. In the dilute limit, we find that bulk ferromagnetism vanishes for n(c)/n(i) >0.1. We also incorporate the local antiferromagnetic direct superexchange interaction between nearest neighbor impurities and examine the impact of a damping factor in the RKKY range function.     

旁耦合于介观环与铁磁电极量子点系统中的自旋极化输运

借助单杂质Anderson模型哈密顿量,及利用格林函数和运动方程等理论,研究旁耦合于介观环和铁磁电极的量子点系统中的极化输运特性.结果表明,通过调节点-环耦合强度、铁磁电极中的极化强度、磁矩相对取向及温度等,均能实现控制体系中自旋极化电流的目的,达到自旋阀效应.为此系统作为一种新的自旋电子材料提供理论依据.     

Screening of Local Magnetic Moment by Electrons of Disordered Graphene

Based on the Anderson impurity model and self-consistent approach, we investigate the condition for the screening of a local magnetic moment by electrons in graphene and the influence of the moment on electronic properties of the system. The results of numerical calculations carried out on a finite sheet of graphene show that when the Fermi energy is above the single occupancy energy and below the double occupancy energy of the local impurity, a magnetic state is possible. A phase diagram in a parameter space spanned by the Coulomb energy U and the Fermi energy is obtained to distinguish the parameter regions for the magnetic and nonmagnetic states of the impurity. We find that the combined effect of the impurity and finite size effect results in a large charge density near the edges of the finite graphene sheet. The density of states exhibits a peak at the Dirac point which is caused by the appearance of the edge states localized at the zigzag edges of the sheet.     

Electronic structure of magnetic and non-magnetic substitutional 3d transition metal impurities in germanium

The electronic structure around the ideal 3d transition metal impurities at substitutional site of germanium is calculated self-consistently within the local density formalism. Chemical trend of 3d impuritiy levels caused by the strong p-d hybridization, is revealed in the case of non-magnetic state. The magnetic state of the iron impurity is also presented and the local magnetic moment experienced by iron impurity is calculated to be 3.72μ_B.     

Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds

Ferromagnetic ordering of silver impurities in the AlN semiconductor is predicted by plane-wave ultrasoft pseudopotential and spin-polarized calculations based on density functional theory (DFT). It was found that an Ag impurity atom led to a ferromagnetic ground state in Ag_0.0625Al_0.9375N, with a net magnetic moment of 1.95 μ_B per supercell. The nitrogen neighbors at the basal plane in the AgN₄ tetrahedron are found to be the main contributors to the magnetization. This magnetic behavior is different from the ones previously reported on transition metal (TM) based dilute magnetic semiconductor (DMS), where the magnetic moment of the TM atom impurity is higher than those of the anions bonded to it. The calculated electronic structure band reveals that the Ag-doped AlN is p-type ferromagnetic semiconductor with a spin-polarized impurity band in the AlN band gap. In addition, the calculated density of states reveals that the ferromagnetic ground state originates from the strong hybridization between 4d-Ag and 2p-N states. This study shows that 4d transition metals such as silver may also be considered as candidates for ferromagnetic dopants in semiconductors.     

Enhanced superconductivity by correlations between two Kondo impurities

We study the interplay between magnetic correlations of two Kondo impurities and superconducting singlet pairing. Performing a Schrieffer-Wolff transformation in the zero-bandwidth limit of the two-impurity Anderson model we obtain the Hamiltonian of two magnetic impurities and we add a superconducting term to the conduction electrons. The model allows us to study the effect of the magnetic correlation between the impurities on the superconducting ground state. At zero temperature, different superconducting ground states can be obtained depending on the magnitude of magnetic coupling between S₁ and S₂. For increasing coupling, the superconducting region is enlarged showing an interesting result: in the strong coupling limit, where the impurities are in a very strong ferromagnetic correlation state, half of the conduction electrons are decoupled from the local moments of the impurities and take advantage of the superconducting pairing lowering the ground state energy. On the contrary, when the coupling between S₁and S₂ decreases, the scenario of the two independent Kondo impurities in presence of superconductivity emerges and all the conduction electrons are involved in the pair breaking physics. At finite temperature, we obtain the phase diagram and we observe a region of parameters where the re-entrance phenomenon occurs.     

On the theory of impurities in a lattice of magnetic ions: Crystalline field effects

We present a formalism for treating the problem of impurities in a lattice of magnetic rare earth ions. Latter are subject to a crystalline field and special attention is paid to non-Kramers ions in a singlet ground state. Our calculations are restricted to the paramagnetic regime. We derive the conditions for magnetic localized modes to occur and discuss the appearance of local magnetic instabilities. It is shown that the impurity effects are especially large if the system is close to a magnetic phase transition. Furthermore we compute the influence of impurities on the magnetic transition temperature. For the case of vacancies or nonmagnetic impurities the dependence of the Curie temperature on impurity concentration is derived. It is demonstrated that small amounts of impurities can often completely suppress magnetic ordering.     

Hydrogen impurities and μSR in ferromagnetic Ni: A self-consistent calculation

We present the first spin-polarized band calculation for hydrogen impurities in ferromagnetic Ni. A set of impurity states is split off from the bottom of the Ni conduction bands. The impurities are effectively screened, and one electron per impurity is filled in states above the pure Ni Fermi energy. The work function is raised by hydrogenation, and the magnetic moment of the Ni atoms surrounding the impurity is reduced. The contact spin density at the impurity compares favourably with μSR data.     

Solution of the two-channel Anderson impurity model: implications for the heavy fermion UBe13

We solve the two-channel Anderson impurity model using the Bethe-ansatz. We determine the ground state and derive the thermodynamics, obtaining the impurity entropy and specific heat over the full range of temperature. We show that the low-temperature physics is given by a line of fixed points describing a two-channel non-Fermi-liquid behavior in the integral valence regime associated with moment formation as well as in the mixed valence regime where no moment forms. We discuss the relevance for the theory of UBe13.     

Pressure as a parameter in the study of dilute magnetic alloys

A large body of data is reviewed, which illustrates how the high pressure technique can be used to gain information about the magnetic and electronic state of dilute magnetic alloys. Values for the pressure dependence of the elementary effective exchange interaction between a magnetic impurity spin and the conduction electron sea are extracted from the data and tabulated for a number of extremely dilute alloys containing both transition metal and rare earth impurities. Results of experiments on host alloy series employing ‘lattice pressure’ are compared to the present ‘external pressure’ results and critically analysed; it is shown how such a comparison can be used to give information about the extent of the electronic screening around an impurity potential. The effect of pressure on impurity-impurity interactions in spin glasses is also examined; a comparison of the pressure studies on extremely dilute alloys to those on spin glasses allows an estimate of the nature of the interaction mechanisms important in the latter case. Evidence for a pressure-induced spin glass to Kondo transition in LaCe is also presented. It is suggested that the present results fit into a larger picture that magnetism, when present, tends to be weakened when high pressure is applied.     

Structural,electronic,and magnetic properties of vanadium atom-adsorbed MoSe_2 monolayer

Using the first-principles calculations, we study the structural, electronic, and magnetic properties of vanadium adsorbed MoSe_2 monolayer, and the magnetic couplings between the V adatoms at different adsorption concentrations. The calculations show that the V atom is chemically adsorbed on the MoSe_2 monolayer and prefers the location on the top of an Mo atom surrounded by three nearest-neighbor Se atoms. The interatomic electron transfer from the V to the nearestneighbor Se results in the polarized covalent bond with weak covalency, associated with the hybridizations of V with Se and Mo. The V adatom induces local impurity states in the middle of the band gap of pristine MoSe_2, and the peak of density of states right below the Fermi energy is associated with the V- dz~2 orbital. A single V adatom induces a magnetic moment of 5 μBthat mainly distributes on the V-3d and Mo-4d orbitals. The V adatom is in high-spin state, and its local magnetic moment is associated with the mid-gap impurity states that are mainly from the V-3d orbitals. In addition,the crystal field squashes a part of the V-4s electrons into the V-3d orbitals, which enhances the local magnetic moment.The magnetic ground states at different adsorption concentrations are calculated by generalized gradient approximations(GGA) and GGA+U with enhanced electron localization. In addition, the exchange integrals between the nearest-neighbor V adatoms at different adsorption concentrations are calculated by fitting the first-principle total energies of ferromagnetic(FM) and antiferromagnetic(AFM) states to the Heisenberg model. The calculations with GGA show that there is a transition from ferromagnetic to antiferromagnetic ground state with increasing the distance between the V adatoms. We propose an exchange mechanism based on the on-site exchange on Mo and the hybridization between Mo and V, to explain the strong ferromagnetic coupling at a short distance between the V adatoms. However, the ferromagnetic exchange mechanism is sensitive to both the increased inter-adatom distance at low concentration and the enhanced electron localization by GGA+U, which leads to antiferromagnetic ground state, where the antiferromagnetic superexchange is dominant.     

Competition between Kondo and RKKY correlations in the presence of strong randomness

We propose that competition between Kondo and magnetic correlations results in a novel universality class for heavy fermion quantum criticality in the presence of strong randomness. Starting from an Anderson lattice model with disorder, we derive an effective local field theory in the dynamical mean-field theory approximation, where randomness is introduced into both hybridization and Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions. Performing the saddle-point analysis in the U(1) slave-boson representation, we reveal its phase diagram which shows a quantum phase transition from a spin liquid state to a local Fermi liquid phase. In contrast with the clean limit case of the Anderson lattice model, the effective hybridization given by holon condensation turns out to vanish, resulting from the zero mean value of the hybridization coupling constant. However, we show that the holon density becomes finite when the variance of the hybridization is sufficiently larger than that of the RKKY coupling, giving rise to the Kondo effect. On the other hand, when the variance of the hybridization becomes smaller than that of the RKKY coupling, the Kondo effect disappears, resulting in a fully symmetric paramagnetic state, adiabatically connected to the spin liquid state of the disordered Heisenberg model. We investigate the quantum critical point beyond the mean-field approximation. Introducing quantum corrections fully self-consistently in the non-crossing approximation, we prove that the local charge susceptibility has exactly the same critical exponent as the local spin susceptibility, suggesting an enhanced symmetry at the local quantum critical point. This leads us to propose novel duality between the Kondo singlet phase and the critical local moment state beyond the Landau-Ginzburg-Wilson paradigm. The Landau-Ginzburg-Wilson forbidden duality serves the mechanism of electron fractionalization in critical impurity dynamics, where such fractionalized excitations are identified with topological excitations.     

Magnetization reversal processes in layered high-temperature superconductors with ferromagnetic impurities

The self-consistent interaction of a vortex system of a high-temperature superconductor and ferromagnetic impurities, including single impurities and their clusters, has been considered in the model of a layered high-temperature superconductor. For different temperatures and concentrations of ferromagnetic impurities, the magnetization reversal loops have been calculated by the Monte Carlo method taking into account an ensemble of ferromagnetic particles with different orientations of their easy magnetization axes with respect to the direction of an external magnetic field and for different magnetic anisotropy energies. It has been demonstrated that there is a nonlinear interaction of the high-temperature superconductor with ferromagnetic impurities, in which the initially thermodynamically reversible character of the magnetization reversal of the ferromagnetic ensemble can become irreversible. For a periodic lattice of clusters of ferromagnetic impurities, the magnetization curves of the high-temperature superconductor have been calculated for different sizes and configurations of the clusters. It has been revealed that, when extended defects are oriented parallel to the direction of the entrance of vortices in the sample, the length of the defects does not affect the remanent magnetization. It has been shown that the inclusion of the interaction between the magnetic moments inside the impurity cluster leads to a decrease in the magnetization reversal loop, the coercivity, and, accordingly, the energy loss due to magnetization reversal.     

Role of electron correlation effects in δ-Pu and “115”-Pu-based unconventional superconductors

Electronic structure calculations combining the local density approximation with an exact diagonalization of the Anderson impurity model show intermediate 5f⁵–5f⁶-valence ground state and delocalization of the 5f⁵ multiplet of the Pu atom 5f-shell in PuCoGa₅, and δ-Pu. The 5f-local magnetic moment is compensated by a moment formed in the surrounding cloud of conduction electrons. For PuCoGa₅ and δ-Pu the compensation is complete and the Anderson impurity ground state is a singlet. This can be important for analyses of the superconducting pairing mechanism in PuCoGa₅. It is likely that in PuCoGa₅ unconventional d-wave superconductivity is mediated by the 5f-states valence fluctuations, rather than antiferromagnetic fluctuations.