arXiv subjects

A. B. Shick

Publications and source records attributed to A. B. Shick.

At least 19 recordsLinked to original sources

arXiv2022

Spin-orbit coupling and Kondo resonance in Co adatom on Cu(100) surface: DFT+ED study

We report density functional theory plus exact diagonalization of the multi-orbital Anderson impurity model calculations for the Co adatom on the top of Cu(001) surface. For the Co atom $d$-shell occupation $n_d \approx$ 8, a singlet many-body ground state and Kondo resonance are found, when the spin-orbit coupling is included in the calculations. The differential conductance is evaluated in a good agreement with the scanning tuneling microscopy measurements. The results illustrate the essential role which the spin-orbit coupling is playing in a formation of Kondo singlet for the multi-orbital impurity in low dimensions.

cond-mat.str-el↗

arXiv2018

Magnetic anisotropy in antiferromagnetic hexagonal MnTe

Antiferromagnetic hexagonal MnTe is a promising material for spintronic devices relying on the control of antiferromagnetic domain orientations. Here we report on neutron diffraction, magnetotransport, and magnetometry experiments on semiconducting epitaxial MnTe thin films together with density functional theory (DFT) calculations of the magnetic anisotropies. The easy axes of the magnetic moments within the hexagonal basal plane are determined to be along $\left<1\bar100\right>$ directions. The spin-flop transition and concomitant repopulation of domains in strong magnetic fields is observed. Using epitaxially induced strain the onset of the spin-flop transition changes from $\sim2$~T to $\sim0.5$~T for films grown on InP and SrF$_2$ substrates, respectively.

cond-mat.mtrl-sci↗

arXiv2017

Probing magnetism in the vortex phase of PuCoGa$_5$ by X-ray magnetic circular dichroism

We have measured X-ray magnetic circular dichroism (XMCD) spectra at the Pu $M_{4,5}$ absorption edges from a newly-prepared high-quality single crystal of the heavy fermion superconductor $^{242}$PuCoGa$_{5}$, exhibiting a critical temperature $T_{c} = 18.7~{\rm K}$. The experiment probes the vortex phase below $T_{c}$ and shows that an external magnetic field induces a Pu 5$f$ magnetic moment at 2 K equal to the temperature-independent moment measured in the normal phase up to 300 K by a SQUID device. This observation is in agreement with theoretical models claiming that the Pu atoms in PuCoGa$_{5}$ have a nonmagnetic singlet ground state resulting from the hybridization of the conduction electrons with the intermediate-valence 5$f$ electronic shell. Unexpectedly, XMCD spectra show that the orbital component of the $5f$ magnetic moment increases significantly between 30 and 2 K; the antiparallel spin component increases as well, leaving the total moment practically constant. We suggest that this indicates a low-temperature breakdown of the complete Kondo-like screening of the local 5$f$ moment.

cond-mat.str-el↗

arXiv2016

Gallium substitution in PuCoGa5

The substitution of gallium by aluminum, germanium, tin and indium in PuCoGa5, the actinide-based superconductor with the highest critical temperature, has been investigated. Only systems with 20% substitution by Al and Ge (i.e. PuCoGa4Al and PuCoGa4Ge) have been successfully synthesized by annealing arc-melted samples. X-ray powder diffraction refinements indicate an enhanced c/a ratio in these two compounds but the magnetic susceptibility measurements reveal a large reduction of the critical temperature Tc compared to PuCoGa5. DFT+ED calculations indicate significant changes in the Fermi surface, probably related to the decrease of Tc, in these compounds. In addition, the isotopic effect of the atomic mass of gallium, using 69Ga and 71Ga isotopes, was also investigated without observable influence on the critical temperature of PuCoGa5.

cond-mat.supr-con↗

arXiv2015

Comparing XMCD and DFT with STM spin excitation spectroscopy for Fe and Co adatoms on Cu$_{2}$N/Cu(100)

We report on the magnetic properties of Fe and Co adatoms on a Cu$_{2}$N/Cu(100)-$c(2 \times 2)$ surface investigated by x-ray magnetic dichroism measurements and density functional theory (DFT) calculations including the local coulomb interaction. We compare these results with properties formerly deduced from STM spin excitation spectroscopy (SES) performed on the individual adatoms. In particular we focus on the values of the local magnetic moments determined by XMCD compared to the expectation values derived from the description of the SES data.The angular dependence of the projected magnetic moments along the magnetic field, as measured by XMCD, can be understood on the basis of the SES Hamiltonian. In agreement with DFT, the XMCD measurements show large orbital contributions to the total magnetic moment for both magnetic adatoms.

cond-mat.mes-hall↗

arXiv2015

Racah materials: role of atomic multiplets in intermediate valence systems

We address the long-standing mystery of the nonmagnetic insulating state of the intermediate valence compound SmB$_6$. Within a combination of the local density approximation (LDA) and an exact diagonalization (ED) of an effective discrete Anderson impurity model, the intermediate valence ground state with the $f$-shell occupation $\langle n_{4f} \rangle=5.6$ is found for the Sm atom in SmB$_6$. This ground state is a singlet, and the first excited triplet state $\sim 3$ meV higher in the energy. SmB$_6$ is a narrow band insulator already in LDA, with the direct band gap of $\sim 10$ meV. The electron correlations increase the band gap which now becomes indirect. Thus, the many-body effects are relevant to form the indirect band gap, crucial for the idea of ``topological Kondo insulator" in SmB$_6$. Also, an actinide analog PuB$_6$ is considered, and the intermediate valence singlet ground state is found for the Pu atom. We propose that [Sm,Pu]B$_6$ belong to a new class of the intermediate valence materials with the multi-orbital ``Kondo-like" singlet ground-state. Crucial role of complex spin-orbital $f^n$-$f^{n+1}$ multiplet structure differently hybridized with ligand states in such Racah materials is discussed.

cond-mat.str-el↗

arXiv2014

Low temperature magnetic properties of NpNi$_5$

We present the result of an extended experimental characterization of the hexagonal intermetallic Haucke compound NpNi$_{5}$. By combining macroscopic and shell-specific techniques, we determine the 5$f$-shell occupation number $n_f$ close to 4 for the Np ions, together with orbital and spin components of the ordered moment in the ferromagnetic phase below T$_C$ = 16 K ($μ_{S}$ = -1.88~$μ_{B}$ and $μ_{L}$ = 3.91~$μ_{B}$). The apparent coexistence of ordered and disordered phases observed in the Mössbauer spectra is explained in terms of slow relaxation between the components of a quasi-triplet ground state. The ratio between the expectation value of the magnetic dipole operator and the spin magnetic moment ($3\langle T_{z}\rangle/ \langle S_{z}\rangle$ = +1.43) is positive and large, suggesting a localized character of the 5$f$ electrons. The angular part of the spin-orbit coupling ($\langle\vec{\ell}\cdot\vec{s}\rangle$ = -5.55) is close to the value of -6.25 calculated for trivalent Np ions in intermediate coupling approximation. The results are discussed against the prediction of first-principle electronic structure calculations based on the spin-polarized local spin density approximation plus Hubbard interaction, and of a mean field model taking into account crystal field and exchange interactions.

cond-mat.str-el↗

arXiv2014

Antiferromagnetic ground state in NpCoGe

NpCoGe, the neptunium analogue of the ferromagnetic superconductor UCoGe, has been investigated by dc-magnetization, ac-susceptibility, specific heat, electrical resistivity, Hall effect, 237Np Moessbauer spectroscopy and LSDA calculations. NpCoGe exhibits an antiferromagnetic ground state with a Neel temperature TN = 13 K and an average ordered magnetic moment = 0.80 mB. The magnetic phase diagram has been determined and shows that the antiferromagnetic structure is destroyed by the application of a magnetic field (around 3 T). The value of the isomer shift suggests a Np3+ charge state (configuration 5f4). A high Sommerfeld coefficient value for NpCoGe (170 mJ mol-1K-2) is inferred from specific heat. LSDA calculations indicate strong magnetic anisotropy and easy magnetization along the c-axis. Moessbauer data and calculated exchange interactions support the possible occurrence of an elliptical spin spiral structure in NpCoGe. The comparison with NpRhGe and uranium analogues suggests the leading role of 5f-d hybridization, the rather delocalized character of 5f electrons in NpCoGe and the possible proximity of NpRuGe or NpFeGe to a magnetic quantum critical point.

cond-mat.str-el↗

arXiv2013

Non-magnetic ground state of PuO$_2$

The correlated band theory implemented as a combination of the local density approximation with the exact diagonalization of the Anderson impurity model is applied to PuO$_2$. We obtain an insulating electronic structure consistent with the experimental photoemission spectra. The calculations yield the band gap of 1.8 eV and a non-magnetic singlet ground state that is characterized by a non-integer filling of the plutonium $f$ shell ($n_f\approx 4.5$). Due to sizeable hybridization of the $f$ shell with the $p$ states of oxygen, the ground state is more complex than the four-electron Russell--Saunders ${}^5{\rm I}_4$ manifold split by the crystal field. The inclusion of hybridization improves the agreement between the theory and experiment for the magnetic susceptibility.

cond-mat.mtrl-sci↗

arXiv2013

One-dimensional magnetism in one-dimensional metallic chains in bulk MnB4

We have investigated from first-principles an electronic structure and magnetism in MnB4 compound with experimentally observed orthorhombic C12/m1 structure. It is found that Mn tetra-borides (MnB4) is found to have metallic ground state with well defined local Mn magnetic moments. This conclusion was drawn from calculation within full potential Linear Augmented Plane Wave method and Korringa-Kohn-Rostocker method using Disordered Local Moment Approximation. We have shown using Lichtenstein Green function method that magnetic exchange interactions between Mn moments are strongly ferromagnetic along 1D-chains of Mn atoms and they are practically vanishing between the chains. The metallic state appears to exhibit a strongly one-dimensional character since the single metallic band show dispersion only in one reciprocal lattice dimension. Thus it appears that MnB4 may be a perfect one-dimensional one-band Hubbard model system. Although LSDA predicts the magnetism in this system it may well be superconductor at low temperatures due to the correlation effects beyond mean field like approach.

cond-mat.mtrl-sci↗

arXiv2013

Unified character of correlation effects in unconventional Pu-based superconductors and δ-Pu

Electronic structure calculations combining the local-density approximation with an exact diagonalization of the Anderson impurity model show an intermediate 5f^5-5f^6-valence ground state and delocalization of the 5f^5 multiplet of the Pu atom 5f-shell in PuCoIn_5, PuCoGa_5, and δ-Pu. The 5f-local magnetic moment is compensated by a moment formed in the surrounding cloud of conduction electrons. For PuCoGa_5 and δ-Pu the compensation is complete and the Anderson impurity ground state is a singlet. For PuCoIn_5 the compensation is partial and the Pu ground state is magnetic. We suggest that the unconventional d-wave superconductivity is likely mediated by the 5f-states antiferromagnetic fluctuations in PuCoIn_5, and by valence fluctuations in PuCoGa_5.

cond-mat.str-el↗

arXiv2012

Bulk properties and electronic structure of PuFeAsO

Here we present bulk property measurements and electronic structure calculations for PuFeAsO, an actinide analogue of the iron-based rare-earth superconductors RFeAsO. Magnetic susceptibility and heat capacity data suggest the occurrence of an antiferromagnetic transition at TN=50 K. No further anomalies have been observed down to 2 K, the minimum temperature that we have been able to achieve. Structural measurements indicate that PuFeAsO, with its more localized 5f electrons, bears a stronger resemblance to the RFeAsO compounds with larger R ions, than NpFeAsO does.

cond-mat.supr-con↗

arXiv2012

Negative thermal expansion and antiferromagnetism in the actinide oxypnictide NpFeAsO

A neptunium analogue of the LaFeAsO tetragonal layered compound has been synthesized and characterized by a variety of experimental techniques. The occurrence of long-range magnetic order below a critical temperature T_N = 57 K is suggested by anomalies in the temperature-dependent magnetic susceptibility, electrical resistivity, Hall coefficient, and specific heat curves. Below T_N, powder neutron diffraction measurements reveal an antiferromagnetic structure of the Np sublattice, with an ordered magnetic moment of 1.70(0.07) μ_B aligned along the crystallographic c-axis. No magnetic order has been observed on the Fe sublattice, setting an upper limit of about 0.3 μ_B for the ordered magnetic moment on the iron. High resolution x-ray powder diffraction measurements exclude the occurrence of lattice transformations down to 5 K, in sharp contrast to the observation of a tetragonal-to-orthorhombic distortion in the rare-earth analogues, which has been associated with the stabilization of a spin density wave on the iron sublattice. Instead, a significant expansion of the NpFeAsO lattice parameters is observed with decreasing temperature below T_N, corresponding to a relative volume change of about 0.2% and to an invar behavior between 5 and 20 K. First-principle electronic structure calculations based on the local-spin density plus Coulomb interaction and the local density plus Hubbard-I approximations provide results in good agreement with the experimental findings.

cond-mat.supr-con↗

arXiv2011

Strong-coupling d-wave superconductivity in PuCoGa_5 probed by point contact spectroscopy

A century on from its discovery, a complete fundamental understanding of superconductivity is still missing. Considerable research efforts are currently devoted to elucidating mechanisms by which pairs of electrons can bind together through the mediation of a boson field different than the one associated to the vibrations of a crystal lattice. PuCoGa_5, a 5f-electron heavy-fermion superconductor with a record critical temperature T_c=18.5 K, is one of the many compounds for which the short-range, isotropic attraction provided by simple electron-phonon coupling does not appear as an adequate glue for electron pairing. Here, we report the results of point-contact spectroscopy measurements in single crystals of PuCoGa_5. Andreev reflection structures are clearly observed in the low-temperature spectra, and unambiguously prove that the paired superconducting electrons have wavefunction with the d-wave symmetry of a four-leaf clover. A straightforward analysis of the spectra provide the amplitude of the gap and its temperature dependence, Δ(T). We obtain Δ(T -> 0) = 5.1 \pm 0.3 meV and a gap ratio, 2Δ/k_B T_c = 6.5 \pm 0.3, indicating that the compound is in the regime of strong electron-boson coupling. The gap value and its temperature dependence can be well reproduced within the Eliashberg theory for superconductivity if the spectral function of the mediating bosons has a spin-fluctuations-like shape, with a peak energy of 6.5 meV. Electronic structure calculations, combining the local density approximation with an exact diagonalization of the Anderson impurity model, provide a hint about the possible origin of the fluctuations.

cond-mat.supr-con↗

arXiv2010

Tunneling anisotropic magnetoresistance of NiFe/IrMn/MgO/Pt stack: An antiferromagnet based spin-valve

Spin-valve is a microelectronic device in which high and low resistance states are realized by utilizing both charge and spin of carriers. Spin-valve structures used in modern hard drive read-heads and magnetic random access memories comprise two ferromagnetic (FM) electrodes whose relative magnetization orientations can be switched between parallel and antiparallel configurations, yielding the desired giant or tunneling magnetoresistance effect. In this paper we demonstrate >100$% spin-valve-like signal in a NiFe/IrMn/MgO/Pt stack with an antiferromagnet (AFM) on one side and a non-magnetic metal on the other side of the tunnel barrier. FM moments in NiFe are reversed by external fields <50mT and the exchange-spring effect of NiFe on IrMn induces rotation of AFM moments in IrMn which is detected by the measured tunneling anisotropic magnetoresistance (TAMR). Our work demonstrates a spintronic element whose transport characteristics are governed by an AFM. It demonstrates that sensitivity to low magnetic fields can be combined with large, spin-orbit coupling induced magneto-transport anisotropy using a single magnetic electrode. The AFM-TAMR provides means to study magnetic characteristics of AFM films by an electronic transport measurement.

cond-mat.mtrl-sci↗

arXiv2010

Antiferromagnetic I-Mn-V semiconductors

After decades of research, the low Curie temperature of ferromagnetic semiconductors remains the key problem in the development of magnetic semiconductor spintronic technologies. Removing this roadblock might require a change of the field's basic materials paradigm by looking beyond ferromagnets. Recent studies of relativistic magnetic and magnetotransport anisotropy effects, which in principle are equally well present in materials with ferromagnetically and antiferromagnetically ordered spins, have inspired our search for antiferromagnetic semiconductors suitable for high-temperature spintronics. Since these are not found among the magnetic counterparts of common III-V or II-VI semi- conductors, we turn the attention in this paper to high N éel temperature I-II-V magnetic compounds whose electronic structure has not been previously identified. Our combined experimental and theoretical work on LiMnAs provides basic prerequisite for the systematic research of this class of materials by demonstrating the feasibility to grow single crystals of group-I alkali metal compounds by molecular beam epitaxy, by demonstrating the semiconducting band structure of the I-Mn-V's, and by analyzing their spin-orbit coupling characteristics favorable for spintronics.

cond-mat.mtrl-sci↗

arXiv2008

Magnetic anisotropy of single 3d spins on CuN surface

First-principles calculations of the magnetic anisotropy energy for Mn- and Fe-atoms on CuN/Cu(001) surface are performed making use of the torque method. The easy magnetization direction is found to be different for Mn and Fe atoms in accord with the experiment. It is shown the magnetic anisotropy has a single-ion character and mainly originates from the local magnetic moment of Mn- and Fe-atoms. The uniaxial magnetic anisotropy constants are calculated in reasonable agreement with the experiment.

cond-mat.mtrl-sci↗

arXiv2008

Tunneling anisotropic magnetoresistance in multilayer-(Co/Pt)/AlOx/Pt structures

We report observations of tunneling anisotropic magnetoresitance (TAMR) in vertical tunnel devices with a ferromagnetic multilayer-(Co/Pt) electrode and a non-magnetic Pt counter-electrode separated by an AlOx barrier. In stacks with the ferromagnetic electrode terminated by a Co film the TAMR magnitude saturates at 0.15% beyond which it shows only weak dependence on the magnetic field strength, bias voltage, and temperature. For ferromagnetic electrodes terminated by two monolayers of Pt we observe order(s) of magnitude enhancement of the TAMR and a strong dependence on field, temperature and bias. Discussion of experiments is based on relativistic ab initio calculations of magnetization orientation dependent densities of states of Co and Co/Pt model systems.

cond-mat.mtrl-sci↗