Spectroscopic and magnetic mirages of impurities in nanoscopic systems

We present exact results for magnetic impurities in nanoscopic systems with focusing properties. We analyze the spectroscopic and magnetic properties of Kondo, intermediate valence, and magnetic impurities on a sphere with a metallic surface. Exact calculations show the occurrence of spectroscopic and magnetic mirages at the antipodes of the impurity location. Comparison with calculations performed using effective models validates previous calculations of spectroscopic mirages. Our results predict the existence of a strong magnetic mirage in the experimentally realizable elliptic corral.     

Quasiparticle states and quantum interference induced by magnetic impurities on a two-dimensional topological superconductor

We theoretically study the effect of localized magnetic impurities on two-dimensional topological superconductor (TSC). We show that the local density of states (LDOS) can be tuned by the effective exchange field m, the chemical potential μ of TSC, and the distance Δr as well as the relative spin angle α between two impurities. The changes in Δr between two impurities alter the interference and result in significant modifications to the bonding and antibonding states. Furthermore, the bound-state spin LDOS induced by single and double magnetic impurity scattering, the quantum corrals and the quantum mirages are also discussed. Finally, we briefly compare the impurities in TSC with those in topological insulators.     

A CASTEP study on magnetic properties of C-doped ZnO crystal

The CASTEP calculations based on the density function theory (DFT) have been carried out in studying magnetic properties of C-doped ZnO crystal. The long-range ferromagnetism (FM) can be attributed to coupling between C energy levels. We also investigate effects of oxygen vacancies and nitrogen impurities on FM properties. It is obvious that oxygen vacancies are unfavorable to stabilize the FM. However, nitrogen impurities can enhance FM coupling, which indicates that hole-carriers play a crucial role in the observed FM behavior. In addition, we also analyze strain effect on FM of C-doped ZnO.     

Probing vortices in 4He nanodroplets

We present static and dynamical properties of linear vortices in 4He droplets obtained from density functional calculations. By comparing the adsorption properties of different atomic impurities embedded in pure droplets and in droplets where a quantized vortex has been created, we suggest that Ca atoms should be the dopant of choice to detect vortices by means of spectroscopic experiments.     

Anomalous Hall effect in a two dimensional electron gas with magnetic impurities

Magnetic impurities play an important role in many spintronics-related materials. Motivated by this fact, we study the anomalous Hall effect in the presence of magnetic impurities, focusing on two-dimensional electron systems with Rashba spin-orbit coupling. We find a highly nonlinear dependence on the impurity polarization, including possible sign changes. At small impurity magnetizations, this is a consequence of the remarkable result that the linear term is independent of the spin-orbit coupling strength. Near saturation of the impurity spins, the anomalous Hall conductivity can be resonantly enhanced, due to interference between potential and magnetic scattering.     

Hydrogen-mediated spin-spin interaction in ZnCoO

The effect of hydrogen impurities on the electronic and magnetic properties of ZnO-based diluted magnetic semiconductors is examined through first-principles pseudopotential calculations. We suggest that interstitial H can mediate a strong short-ranged ferromagnetic spin-spin interaction between neighboring magnetic impurities through the formation of a bridge bond. Results based on first-principles total-energy calculations and Monte Carlo simulations indicate that such H-mediated spin-spin interactions can lead to high temperature ferromagnetism.     

Tailoring exchange interactions in engineered nanostructures: an ab initio study

We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of subnanometer structures by adjusting the geometry of the system. By the example of two surface-based systems we demonstrate the following. (i) The magnetic moment of a single adatom coupled to a buried magnetic Co layer can be stabilized in either a ferromagnetic or an antiferromagnetic configuration depending on the spacer thickness. It is found that a buried Co layer has a profound effect on the exchange interaction between two magnetic impurities on the surface. (ii) The exchange interaction between magnetic adatoms can be manipulated by introducing artificial nonmagnetic Cu chains to link them.     

Magnetic properties of 3d transition metal monolayers on metal substrates

We report results of systematic calculations for magnetic properties of 3d transition metal monolayers on Pd(001) and Ag(001). We find large similarities to interactions of magnetic 3d impurities in the bulk. Therefore the overlayer results are supplemented with results for 3d dimers in Cu, Ag, and Pd. Differences between the two classes of systems are utilized to reveal the interaction within the overlayers and between overlayers and substrates. In virtually all cases we find both ferromagnetic and antiferromagnetic solutions, showing large magnetic moments and similar densities of states. From the trend of the calculations we conclude that V, Cr, and Mn overlayers favor the antiferromagnetic c(2×2) structure, while Ti, Fe, Co, and Ni prefer the ferromagnetic one.     

Singularities of the magnetization of a two-dimensional diluted magnetic semiconductor with strong spin-orbit interaction

The properties of the bound states of magnetic impurities and localized carriers in two-dimensional semiconductor systems with strong Rashba spin-orbit interaction have been investigated. The peculiar behavior of the bound states of an electron in such a system leads to the dependence of the ground state of polarons on the external magnetic field. This results in a jump in the dependence of the magnetization on the applied field.     

Ab initio study of mirages and magnetic interactions in quantum corrals

The state of the art ab initio calculations of quantum mirages, the spin polarization of surface-state electrons, and the exchange interaction between magnetic adatoms in Cu and Co corrals on Cu(111) are presented. We find that the spin polarization of the surface-state electrons caused by magnetic adatoms can be projected to a remote location and can be strongly enhanced in corrals, compared to an open surface. Our studies give clear evidence that quantum corrals could permit one to tailor the exchange interaction between magnetic adatoms at large separations.     

Green's function calculations of the hyperfine interaction for impurities in metals andfor metallic interfaces

We present local density functional calculations for magnetic impurities andmagnetic monolayers in non-magnetic metals. The calculations employ a multiple scattering (KKR) Green's function method for impurities in the bulk andfor ideal surfaces and interfaces. In particular we discuss the moment formation of 3d and4d impurities in alkali andnoble metals. Special emphasis is put on an accurate calculation of the host polarization around 3d impurities in Cu andPd. While the calculated impurity hyperfine fields in Cu contain rather large errors due to the local density approximation, the induced fields of the Cu atoms agree very well with experiments. We also present similar calculations for magnetic monolayers andthe corre-sponding induced host polarization in Cu andPd.     

Electronic and magnetic properties of V- and Cr-doped zinc-blende AlN

The electronic and magnetic properties of the zinc-blende aluminum nitride doped with V and Cr are studied using the density functional theory (DFT), namely the KKR-CPA-PBE method. Pure AlN is found to be a wide band gap semiconductor, and doping V and Cr single impurities generate ferromagnetic half-metallic behavior. Moreover, the values of the formation energy reveal that these compounds are stable systems for all dopant concentrations. A self-consistent energy minimization scheme determines the ferromagnetic state as the stable magnetic state for V- and Cr-doping AlN. A double exchange mechanism is identified as the mechanism responsible for magnetism in our systems. When increasing doping impurities, the total magnetic moments increase linearly and the Curie temperature T_C, calculated using the mean-field approximation, shows a significant change. The present findings reveal Cr- and V-doped zinc-blende AlN as potential candidates for high Curie temperature ferromagnetic materials.     

Magnetism of small V clusters embedded in a Cu fcc matrix: an ab initio study

We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic and electronic properties of small V _n clusters (n = 1, 2, 3, 4, 5, 6) embedded in a Cu fcc matrix. We consider different cluster structures such as: (i) a single V impurity, (ii) several V₂ dimers having different interatomic distance and varying local atomic environment, (iii) V₃ and (iv) V₄ clusters for which we assume compact as well as 2- and 1-dimensional atomic configurations and finally, in the case of the (v) V₅ and (vi) V₆ structures we consider a square pyramid and a square bipyramid together with linear arrays, respectively. In all cases, the V atoms are embedded as substitutional impurities in the Cu network. In general, and as in the free standing case, we have found that the V clusters tend to form compact atomic arrays within the cooper matrix. Our calculated non spin-polarized density of states at the V sites shows a complex peaked structure around the Fermi level that strongly changes as a function of both the interatomic distance and local atomic environment, a result that anticipates a non trivial magnetic behavior. In fact, our DFT calculations reveal, in each one of our clusters systems, the existence of different magnetic solutions (ferromagnetic, ferrimagnetic, and antiferromagnetic) with very small energy differences among them, a result that could lead to the existence of complex finite-temperature magnetic properties. Finally, we compare our results with recent experimental measurements.     

“The energy spectrum of quadrupole impurity centers of different types in antiferromagnets

We study the energy spectrum and some properties of various quadrupole centers (magnetic impurities or magnetic impurity complexes that are symmetric with respect to the magnetic sublattices of the antiferromagnet). We allow for the effect of spin-phonon coupling on the quadrupole splitting parameter and show that such coupling can lead to a considerable decrease in the value of this parameter and even change its sign. We investigate the behavior of quadrupole centers with an orbitally degenerate ground state and of quadrupole impurity complexes formed by mixed-valence ions. We demonstrate that such centers may greatly affect the resonant, magnetic, and thermodynamic properties of antiferromagnets. Finally, we analyze the existing experimental data and show that several new effects can be observed in systems with such centers (in particular, a magnetic analog of the Jahn-Teller effect and a strong magnetoelectric effect). Zh. éksp. Teor. Fiz. 111, 964–978 (March 1997)     

Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds

In this work, we perform first-principles DFT calculations to investigate the interplay between magnetic and structural properties in Ni(2)MnGa. We demonstrate that the relative stability of austenite (cubic) and non-modulated martensite (tetragonal) phases depends critically on the magnetic interactions between Mn atoms. While standard approximate DFT functionals stabilize the latter phase, a more accurate treatment of electronic localization and magnetism, obtained with DFT+U, suppresses the non-modulated tetragonal structure for the stoichiometric compound, in better agreement with experiments. We show that the Anderson impurity model, with Mn atoms treated as magnetic impurities, can explain this observation and that the fine balance between super-exchange RKKY type interactions mediated by Ni d and Ga p orbitals determines the equilibrium structure of the crystal. The Anderson model is also demonstrated to capture the effect of the number of valence electrons per unit cell on the structural properties, often used as an empirical parameter to tune the behavior of Ni(2)MnGa based alloys. Finally, we show that off-stoichiometric compositions with excess Mn promote transitions to a non-modulated tetragonal structure, in agreement with experiments.     

Effect of Ni and Co impurities on the electronic structure and magnetic properties of BCC iron

A theory of disordered binary alloys A_xB_1−x (A=Ni, Co; B=Fe; x0.06) is used to determine the changes in the electronic structure and magnetic properties of body centered cubic (BCC) iron induced by doping with nickel and cobalt impurities. This approximation is an extension of the cluster-Bethe lattice method, in which we incorporate electronic correlations, itinerant and localized nature of electrons 3d, and both long-range and short-range chemical correlations. The magnetism is described by means of a Hubbard Hamiltonian that in conjunction with Green's functions techniques is used to calculate local densities of electronic states. For it we take an atom in the real lattice and it is joined to a Bethe's lattice with like coordination number. The magnetic moments on sites occupied for A and B atoms are obtained self-consistently. Nickel and cobalt impurities in BCC iron can provide crucial information on the modification of the electronic band structure and magnetic moments from pure Fe. The results obtained are compared with those of both pure Fe and binary alloys of Co–Fe and Ni–Fe, which have been obtained by other authors using methods such as: first-principles electronic structure calculations using the layer Korringa–Kohn–Rostoker (KKR), the full-potential linearized augmented plane wave method, the KKR coherent potential approximation combined with the local-density functional method and by the tight-binding linear-muffin-tin orbitals method, obtained good agree. These results and other that recently we have published indicate to us that our methodology can be a new alternative for calculations of the electronic structure and magnetic properties of impurities and alloys of ferromagnetic transition metals.     

The Electronic and Magnetic Structure of Iron–Interstitial Metalloid Alloys

We have studied the Fe-X (X=B, C and N) systems, represented by clusters of atoms, using the discrete variational method. The calculated properties at the cluster's central site are compared with experimental and other theoretical results. The local magnetic, contact magnetic hyperfine field and contact charge density at the central site were calculated for different locations of impurities in bct, fcc and for intermediate structures. The calculated properties for N impurities are somehow different from those obtained for B and C impurities. The reasons behind the large average magnetic moment at Fe site in Fe-N systems were not convincingly clarified, however, distinctive features related to these systems are pointed out. This revised version was published online in August 2006 with corrections to the Cover Date.     

Site-specific kondo effect at ambient temperatures in iron-based molecules

Kondo resonances are a very precise measure of spin-polarized transport through magnetic impurities. However, the Kondo temperature, indicating the thermal range of stability of the magnetic properties, is very low. By contrast, we find for iron phthalocyanine a Kondo temperature in spectroscopic measurements which is well above room temperature. It is also shown that the signal of the resonance depends strongly on the adsorption site of the molecule on a gold surface. Experimental data are verified by extensive numerical simulations, which establish that the coupling between iron states and states of the substrate depends strongly on the adsorption configuration.     

金掺杂锯齿型石墨烯纳米带的电磁学特性研究

本文采用基于密度泛函理论的第一性原理计算了金原子填充锯齿型石墨烯纳米带 (ZGNRs)中双空位结构的电磁学特性. 计算结果表明: 边缘位置是金原子的最稳定掺杂位置, 杂质原子的引入导致掺杂边缘的磁性被抑制, 不过掺杂率足够大时, 掺杂边缘的磁性反而恢复了. 金掺杂纳米带的能带结构对掺杂率敏感: 随着掺杂率的增大, 掺杂纳米带分别表现半导体特性、半金属特性以及金属特性. 本文的计算表明金原子掺杂可以调制ZGNR的磁性以及能带特性, 为后续实验起指导作用, 有利于推动石墨烯材料在自旋电子学方面的应用.     

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.