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At least 199 records · Page 11

Antiferromagnetic Inverse Spinel Oxide LiCoVO 4 with Spin-Polarized Channels for Water Oxidation

Exploring highly efficient catalysts for the oxygen evolution reaction (OER) is essential for water electrolysis. Cost-effective transition-metal oxides with reasonable activity are raising attention. Recently, OER reactants' and products' differing spin configurations have been thought to cause slow reaction kinetics. Catalysts with magnetically polarized channels could selectively remove electrons with opposite magnetic moment and conserve overall spin during OER, enhancing triplet state oxygen molecule evolution. Herein, antiferromagnetic inverse spinel oxide LiCoVO 4 is found to contain d 7 Co 2+ ions that can be stabilized under active octahedral sites, possessing high spin states S = 3/2 (t 2g 5 e g 2 ). With high spin configuration, each Co 2+ ion has an ideal magnetic moment of 3 µ B , allowing the edge-shared Co 2+ octahedra in spinel to be magnetically polarized. Density functional theory simulation results show that the layered antiferromagnetic LiCoVO 4 studied contains magnetically polarized channels. The average magnetic moment (µ ave ) per transition-metal atom in the spin conduction channel is around 2.66 µ B . Such channels are able to enhance the selective removal of spin-oriented electrons from the reactants during the OER, which facilitates the accumulation of appropriate magnetic moments for triplet oxygen molecule evolution. Finally, the LiCoVO 4 reported has been identified as an oxide catalyst with excellent OER activity.

36 MATERIALS SCIENCE↗

Electron energy spectrum and magnetic interactions in high-T(sub c) superconductors

The character of magnetic interactions in La-Sr-Cu-O and Y-Ba-Cu-O systems is of primary importance for analysis of high-T(sub c) superconductivity in these compounds. Neutron diffraction experiments showed the antiferromagnetic ground state for nonsuperconducting La2CuO4 and YBa2Cu3O6 with the strongest antiferromagnetic superexchange being in the ab plane. The nonsuperconducting '1-2-3' system has two Neel temperatures T sub N1 and T sub N2. The first one corresponds to the ordering of Cu atoms in the CuO2 planes; T sub N2 reflects the antiferromagnetic ordering of magnetic moments in CuO chains relatively to the moments in the planes T sub N1 and T sub N2 depend strongly on the oxygen content. Researchers describe magnetic interactions in high-T superconductors based on the Linear Muffin-Tin Orbitals (LMTO) band structure calculations. Exchange interaction parameters can be defined from the effective Heisenberg hamiltonian. When the magnetic moments are not too large, as copper magnetic moments in superconducting oxides, J sub ij parameters can be defined through the non-local magnetic susceptibility of spin restricted solution for the crystal. The results of nonlocal magnetic susceptibility calculations and the values of exchange interaction parameters for La CuO and YBa2Cu3O7 systems are given in tabular form. Strong anisotropy of exchange interactions in the ab plane and along the c axis in La2CuO4 is obviously seen. The value of Neel temperature found agrees well with the experimental data available. In the planes of '1-2-3' system there are quite strong antiferromagnetic Cu-O and O-O interaction which appear due to holes in oxygen subbands. These results are in line with the magnetic model of oxygen holes pairing in high-T(sub c) superconductors.

Turshevski, S. A.↗

The Effect of Oxygen Adsorption for Vacancy-Induced d{sup 0} Magnetism in HfO{sub 2} (110) Surface

Based on the density functional theory, we investigated the electronic structures and magnetic properties of the oxygen adsorption on the defective cubic HfO{sub 2} (110) surface. The adsorption capacities of the perfect and defective surfaces follow in the sequence as: oxygen-deficient model >perfect surface >hafnium-deficient model. When the oxygen molecules adsorb on the nonmagnetic perfect HfO{sub 2} surface, the system has a local magnetic moment and the antiferromagnetic coupling is more stable. For the defective cubic HfO{sub 2} (110) surface, it is found that the oxygen vacancy is more easy to form than the hafnium vacancy by comparing the vacancy formation energy. And the hafnium vacancy could induce a large magnetic moment while the oxygen vacancy alone could not. After adsorption of the oxygen molecule, the nonmagnetic oxygen-deficient HfO{sub 2} model is transformed into the magnetic surface. On the contrary, the introduction of adsorbed oxygen molecule causes the magnetic moment of hafnium-deficient HfO{sub 2} surface to reduce. Additionally, if the oxygen molecules adsorb on the defective HfO{sub 2} (110) surface, the ferromagnetic coupling is energetically favorable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electron energy spectrum and magnetic interactions in high-Tc superconductors

The character of magnetic interactions in La-Sr-Cu-O and Y-Ba-Cu-O systems is of primary importance for analysis of high-T(sub c) superconductivity in these compounds. Neutron diffraction experiments showed the antiferromagnetic ground state for nonsuperconducting La2CuO4 and YBa2Cu3O6 with the strongest antiferromagnetic superexchange being in the ab plane. The nonsuperconducting '1-2-3' system has two Neel temperatures T(sub N1) and T(sub N2). The first one corresponds to the ordering of Cu atoms in the CuO2 planes; T(sub N2) reflects the antiferromagnetic ordering of magnetic moments in CuO chains relatively to the moments in the planes T(sub N1) and T(sub N2) which depend strongly on the oxygen content. Researchers describe magnetic interactions in high-T superconductors based on the Linear Muffin-Tin Orbitals (LMTO) band structure calculations. Exchange interaction parameters can be defined from the effective Heisenberg Hamiltonian. When the magnetic moments are not too large, as copper magnetic moments in superconducting oxides, J(sub ij) parameters can be defined through the non-local magnetic susceptibility of spin restricted solution for the crystal. The results of nonlocal magnetic susceptibility calculations and the values of exchange interaction parameters for La CuO and YBa2Cu3O7 systems are given in tabular form. Strong anisotropy of exchange interactions in the ab plane and along the c axis in La2CuO4 is obviously seen. The value of Neel temperature found agrees well with the experimental data available. In the planes of '1-2-3' system there are quite strong antiferromagnetic Cu-O and O-O interaction which appear due to holes in oxygen subbands. These results are in line with the magnetic model of oxygen holes pairing in high-T(sub c) superconductors.

Turshevski, S. A.↗

Upper limit on the intrinsic magnetic field of Venus

A data set of 18,000 low-altitude nightside vector measurements from the Pioneer Venus Orbiter (PVO) magnetometer is used to establish a new upper limit on the intrinsic dipolar magnetic moment of Venus. Various techniques are used to search for coherence in the magnetic observations which might be attributable to such an intrinsic field, with negative results. A similar search is conducted for surface magnetism, that is, geographically correlated magnetic features, also with negative results. The present study represents the best limits that PVO observations can provide and is limited by the amount of low-altitude nightside data available. New upper limit to the magnetic moment is 8.4 x 10 to the 10th T/cu m or about 10 to the -5th of the terrestrial magnetic moment. This is a factor of four lower than the previous upper limit.

Phillips, J. L.↗

Hybridized kagome bands and induced Ti magnetism in RTi3Bi4 (R = Nd, Sm, Gd) kagome metals studied using angle-resolved photoemission spectroscopy and x-ray magnetic circular dichroism

Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT) and x-ray magnetic circular dichroism (XMCD) study of the electronic and magnetic structure of RTi3Bi4 (R = Nd, Sm, Gd). ARPES and DFT demonstrate that the bulk electronic band structure is dominated by the hybridization of the Ti bands, and the weak electron-like pocket at Γ is identified as a surface state. The isotropic XAS profile of the M 4,5-edge of the rare earth is consistent with the presence of R 3+ oxidation state. Using the XMCD sum rules, backed by the atomic multiplet theory calculations, we obtain the spin and orbital magnetic moments. The Ti L2,3-edge XMCD reveals the presence of a small magnetic moment in GdTi3Bi4, presumably driven by the proximity of the Ti kagome layers to the zigzag chains of Gd, while the total magnetic moment of Gd is shared by the f and d electrons. Our combined XMCD, ARPES and DFT study brings an important piece of information to understand the spin flip transitions and anomalous Hall effect observed in the RTi3Bi4 kagome metals.

Lim, C.↗

Stability, Electronic and Magnetic Properties of Rare Earth (Eu, Tm) Implanted InGaN

The electronic structure and magnetic behavior of InGaN:RE (RE = Eu, Tm) have been studied by using scalar relativistic full-potential linear augmented-plane-wave plus local orbital (FPLAPW + lo) calculations with LSDA+U approximation. Band structure and density of states are analyzed. It appears that the In-site is the preferred site for doping InGaN alloy with rares earth (Eu, Tm) from the formation energy. Our study reveals that these materials are semiconductors with a direct band gap of 1.2345 eV and 1.3657 eV for InGaN:Eu and InGaN:Tm respectively. The total energy of the FM phase is lower than the AFM total energy; this confirms the fact that the ground state at zero temperature is ferromagnetic. A small-induced magnetic moment on other nonmagnetic atoms (Ga, In, and N) and the total magnetic moment of these compounds is mainly due to RE-4f states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Field-induced magnetization of δ -plutonium from density functional theory

Here, we present results from density functional theory (DFT) calculations of magnetization, induced by an external magnetic field, for δ-phase plutonium. The fully relativistic electronic structure accounts for Zeeman splitting effects through a Hamiltonian that couples the magnetic field to both spin and orbital magnetic moments. The electronic-structure model is further improved by an extension to DFT in terms of an orbital-orbital coupling via the conventional orbital-polarization method, as has routinely been done for plutonium. The response to the applied magnetic field is shown to be weak in the DFT model, with induced magnetic moments of the order of in magnetic fields up to 30 T. These results are in accord with recent assessments from x-ray magnetic circular dichroism measurements in magnetic field on δ-plutonium. Somewhat surprisingly, a model assuming δ-plutonium to be absent magnetic moments shows stronger response to an external static magnetic field than models allowing for antiferromagnetism or magnetic disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Study of Structural, Electronic, and Magnetic Properties of Cubic Lanthanide Based on Oxide Perovskite-Type NdGaO{sub 3}

Based on the density functional theory (DFT), the full-potential linearized augmented plane wave with local orbital (FP-L/APW+lo) technique is now employed in this approach to understand the structural, electronic, and magnetic properties of simple cubic oxide perovskite NdGaO{sub 3} compound. In all this investigation, the exchange-correlation (XC) energy is selected in the framework of spin-polarized generalized gradient approximation (spin-GGA). The structural analysis unveils that the ferromagnetic (FM) phase is the stable ground state of the cubic NdGaO{sub 3} compound, where the equilibrium lattice parameters (lattice constant (a{sub 0}), bulk modulus (B{sub 0}), and its first pressure derivative (B′)) are determined in both FM and paramagnetic (PM) phases. The spin-polarized electronic properties (band structure and density of states) of the cubic NdGaO{sub 3} oxide perovskite are studied under the platform of equilibrium lattice parameters; this investigation demonstrates the half-metallic behavior of the studied cubic NdGaO{sub 3} compound because the spin-up case displays the metallic nature, whereas the semiconducting character is observed in spin-down case. The magnetic properties reveal that the total magnetic moment of the cubic NdGaO{sub 3} compound is equal to 3 μ{sub B} and its contribution is mostly generated by Nd atoms, whereas feeble local magnetic moments are installed in non-magnetic Ga and O sites. Through the electronic and magnetic results, we conclude that the cubic perovskite NdGaO{sub 3} compound is classified as a half-metallic ferromagnetic material.

36 MATERIALS SCIENCE↗

Stability, Crystal Chemistry, and Magnetism of U 2+ x Ni 21– x \B 6 and Nb 3– y Ni 20+ y B 6 and the Role of Uranium in the Formation of the Quaternary U 2– z Nb z Ni 21 B 6 and U δ Nb 3-δ Ni 20 B 6 Systems

In this work, we investigated the U–Ni–B and Nb–Ni–B systems to search for possible new heavy fermion compounds and superconducting materials. The formation, crystal chemistry, and physical properties of U 2 Ni 21 B 6 and Nb 3– y Ni 20+ y B 6 [ternary derivatives of the cubic Cr 23 C 6 -type ( cF 116, $Fm\bar{3}m$)] have been studied; the formation of the hypothetical “U 3 Ni 20 B 6 ” and “Nb 2 Ni 21 B 6 ” has been disproved. U 2 Ni 21 B 6 [ a = 10.6701(2) Å] crystallizes in the ordered W 2 Cr 21 C 6 -type, whereas Nb 3– y Ni 20+ y B 6 [ a = 10.5842(1) Å] adopts the Mg 3 Ni 20 B 6 -type. Ni in U 2 Ni 21 B 6 can be substituted by U, leading to the solid solution U 2+ x Ni 21– x B 6 (0 ≤ x ≤ 0.3); oppositely, Nb in Nb 3 Ni 20 B 6 is partially replaced by Ni, forming the solution Nb 3– y Ni 20+ y B 6 (0 ≤ y ≤ 0.5), none of them reaching the limit corresponding to the hypothetically ordered “U 3 Ni 20 B 6 ” and “Nb 2 Ni 21 B 6 ”. These results prompted us to investigate quaternary compounds U 2– z Nb z Ni 21 B 6 and U δ Nb 3-δ Ni 20 B 6 : strong competition in the occupancy of the 4 a and 8 c sites by U, Nb, and Ni atoms has been observed, with the 4 a site occupied by U/Ni atoms only and the 8 c site filled by U/Nb atoms only. U 2 Ni 21 B 6 , U 2.3 Ni 20.7 B 6 , and Nb 3 Ni 20 B 6 are Pauli paramagnets. Interestingly, Nb 2.5 Ni 20.5 B 6 shows ferromagnetism with T C ≈ 11 K; the Curie–Weiss fit gives an effective magnetic moment of 2.78 μ B /Ni, suggesting that all Ni atoms in the formula unit contribute to the total magnetic moment. The M(H) data at 2 K further corroborate the ferromagnetic behavior with a saturation moment of 10 μ B /fu (≈0.49 μ B /Ni). The magnetic moment of Ni at the 4 a site induces a moment in all of the Ni atoms of the whole unit cell ( 32f and 48h sites), with all atoms ordering ferromagnetically at 11 K. Density functional theory (DFT) shows that the formation of U 2 Ni 21 B 6 and Nb 3 Ni 20 B 6 is energetically preferred. The various electronic states generating ferromagnetism on Nb 2.5 Ni 20.5 B 6 and Pauli paramagnetism on U 2 Ni 21 B 6 and Nb 3 Ni 20 B 6 have been identified.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Superconducting Properties of Indium Nanostructured in Pores of Thin Films of SiO{sub 2} Microspheres

Samples of a superconducting indium nanocomposite based on a thin-film porous dielectric matrix prepared by the Langmuir–Blodgett method are obtained for the first time, and their low-temperature electrophysical and magnetic properties are studied. Films with thickness b ≤ 5 μm were made from silicon dioxide spheres with diameter D = 200 and 250 nm; indium was introduced into the pores of the films from the melt at a pressure of P ≤ 5 kbar. Thus, a three-dimensional weakly ordered structure of indium nanogranules was created in the pores, forming a continuous current-conducting grid. Measurements of the temperature and magnetic field dependences of the resistance and magnetic moment of the samples showed an increase in the critical parameters of the superconductivity state of nanostructured indium (critical temperature T{sub c} ≤ 3.62 K and critical magnetic field H{sub c} at T = 0 K H{sub c}(0) ≤ 1700 Oe) with respect to the massive material (T{sub c} = 3.41 K, H{sub c}(0) = 280 Oe). In the dependence of the resistance on temperature and the magnetic field, a step transition to the superconductivity state associated with the nanocomposite structure was observed. A pronounced hysteresis M(H) is observed in the dependence of the magnetic moment M of the nanocomposite on the magnetic field at T < T{sub c}, caused by the multiply connected structure of the current-conducting indium grid. The results obtained are interpreted taking into account the dimensional dependence of the superconducting characteristics of the nanocomposite.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Beam dynamics corrections in the measurement of the anomalous precession frequency at the Muon $g-2$ experiment at Fermilab

The Muon $g-2$ experiment at Fermilab (E989) aims to measure the anomalous magnetic moment of the muon with an accuracy of 140 ppb (parts per billions). This accuracy, obtained by adding in quadrature a statistical and a systematic contribution of comparable value (100 ppb), will allow to reduce the experimental uncertainty (from the previous E821 experiment at BNL \cite{bnl}) of a factor of 4, and represents one of the most precise tests of the Standard Model (SM) theory of elementary particles. The first result on the Run-1 dataset \cite{prl} was released on April 7, 2021, showing a very good agreement with the previous result from BNL experiment, with a slightly better uncertainty. The corresponding experimental average increases the significance of the discrepancy between the measured and Standard Model prediction of 4.2$\sigma$ \cite{white_paper}.\\ \noindent The measured quantity is the muon magnetic anomaly a$_\mu$=$\frac{g_\mu-2}{2}$ where g$_\mu$ is the gyromagnetic factor of the muon. Dirac's equation predicts g$_\mu$ = 2, while radiative corrections, dominated by the QED contribution due to an exchange of a virtual photon, causes a per-mille correction on this quantity. By including all the SM contributions, a$_\mu$ is known at 370 ppb. The E989 experiment measures $a_\mu$ injecting positive muons with momentum of 3.1 GeV/$c$ polarized longitudinally in bunches (called $fills$) with an average rate of 12 Hz, in a storage ring of 14 meters diameter. Due to the parity violation in the weak muon decay, high energy positrons produced are emitted preferably in the muon's spin direction. By counting the number of positrons with energy greater then 1.7 GeV in function of the time, the frequency precession of the muon spin is measured, that together with the measurement of the magnetic field, allows to extract $a_\mu$. The positrons are detected with 24 electromagnetic calorimeters, that measure the energy and the arrival time of the positrons, each made of 54 crystals of lead fluoride (PbF$_2$) read by silicon photomultipliers (SiPM). Together with calorimeters, two tracking detectors are used to make non-destructive measurements of the muon beam characteristic by reconstructing the muon decay position extrapolating backward the decay positrons. The knowledge of the beam motion inside the ring plays a fundamental role in the analysis of $a_{\mu}$, where the measured anomalous precession frequency $\omega_a$ must be corrected for four main beam dynamics effects. A first correction is associated with the presence of an electric field responsible of the vertical focusing on the storage ring, where vertical direction is orthogonal to the orbit and horizontal direction is along the storage ring radius. Due to the oscillations in the vertical direction, the so called vertical betatron oscillations, a second correction is necessary to account for an average angle associated with the muon motion off the ideal orbit. A third correction is caused by lost muons in the ring which have a different spin phase at the injection respect to the decay ones. Finally, due to the correlation between the vertical and horizontal beam motion of the muons and the acceptance of the calorimeter, a correction (called ``phase-acceptance") arises. In Run1, due to the presence of two damaged resistors in one electrostatic quadrupole, this correction had a prominent role. The replacement of the damaged resistors before Run2 decreased this effect by one order of magnitude, and a further reduction in Run-3 was provided by an improved orbit.\\ \noindent The work of this Thesis focuses on the beam dynamics corrections on $\omega_a$. Due to the prominent role in Run-1 a special attention has been put to the phase-acceptance correction\footnote{The effect of this correction on the E821 BNL measurement of the $g-2$ has been evaluated to be within the quoted systematic error.}. Chapter \ref{ch:anomalous_magnetic_moment} introduces the anomalous magnetic moment of the muon. Chapter \ref{ch:early_experiment} describes the history of the Muon $g-2$ experiments. Chapter \ref{ch:theory} discusses the Standard Model prediction and possible new physics scenario. Chapter \ref{ch:muon_g2_experiment} describes the E989 experiment, whose experimental technique and the apparatus are discussed focusing on the improvements needed to reach the final goal on $a_\mu$ measurement. The original work of the Thesis is discussed in the last 5 chapters. Chapter \ref{ch:experiment_technique} presents the analysis technique to extract $\omega_a$, Chapter \ref{ch:beam_dynamics} describes the beam dynamics in the E989 experiment, Chapter \ref{ch:beam_dynamics_correction} discusses the beam dynamics correction to $\omega_a$, and Chapter \ref{sec:pa_corr} focuses on the phase acceptance correction. Finally Chapter \ref{ch:run23_analysis_improvements} contains the Run-2/3 improvements which are expected to allow for an increased precision ons the beam dynamics co...

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Intricacies of frustrated magnetism in the Kondo metal YbAgGe

The combination of localized magnetic moments, their frustration and interaction with itinerant electrons is a key challenge of condensed matter physics. Frustrated magnetic interactions promote degenerate ground states with enhanced fluctuations, a topic that is predominantly studied in magnetic insulators. The coupling between itinerant and localized electrons in metals add complexity to the problem, and is presently formulated only for extreme cases in which the itinerant electrons mediate exchange between localized spins (RKKY interaction) or suppress the formation of magnetic moments (Kondo screening). Here, we report an in-depth experimental study of the distorted Kagome metal YbAgGe, unravelling the open questions of how frustration, localized magnetism and itinerant electrons are intertwined in frustrated Kondo metals. We find that coupled itinerant and localized electrons give rise to dynamic magnetic correlations below T* ≈ 20 K. At lower temperature, frustrated magnetic interactions establish anisotropic magnetic short-range correlations that culminate into antiferromagnetic long-range order below T N = 0.68 K with a significantly reduced modulated magnetic moment. We show that local moment Hamiltonians can yield limited understanding of the microscopic behaviour in frustrated metals, and prompt the extension of more sophisticated model Hamiltonians incorporating itinerant effects.

Mazzone, Daniel G. [PSI Center for Neutron and Muo↗

Magnetic Susceptibility and Spin Fluctuations in the Nonsuperconducting Phase of PuCoGa{sub 5}

Within the Hubbard model with allowance for Hund’s and spin–orbit interactions, the concepts of thermal spin fluctuations in a strongly correlated system of f electrons in PuCoGa{sub 5} are developed. The effect of fluctuations of the spin magnetic moments of different orbitals on the spin–orbit splitting of the f electron spectrum is considered. The mean square magnetic moment obtained in this case makes it possible to describe the observed temperature dependence of the magnetic susceptibility (χ(T)) of PuCoGa{sub 5} near and above the electron pairing temperature. Estimates of the radius of spin correlations correspond in order of magnitude to the sizes of Cooper pairs in superconductors with the d symmetry of the order parameter. In the high-temperature region, the magnetic susceptibility obeys the Curie–Weiss law. With decreasing temperature, when approaching the pairing temperature, the ferromagnetic instability is suppressed and the temperature maximum of χ(T) appears.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

First-Principle Study on the Origin of Ferromagnetism in Non-magnetic Halide Perovskite CsCdM{sub 3} (M = Cl and Br) Doped with B, C, and N

Based on the density functional theory (DFT), we elucidate the origin of magnetization in non-magnetic cubic halide perovskite CsCdM{sub 3} (M = Cl and Br) induced by substitution of non-magnetic 2p-impurities (B, C, and N) substitution. The calculations were done within the generalized gradient approximation (GGA) and GGA plus-modified Becke and Johnson (mBJ-GGA) as the exchange correlation. The results reveal that half-metallic ferromagnetism can be obtained for C- and N-dopings with the integer magnetic moment of 3.00 and 2.00 µ{sub B} per cell. However, B substitution does not induce magnetism in both CsCdCl{sub 3} and CsCdBr{sub 3} systems. The localized magnetic moments substantially come from impurity atoms. The origin of ferromagnetism can be attributed to the p - p hybridization between 2p-impurities and its surrounding halide atoms. Our results show that doped perovskites could provide a new promising class of materials for future spintronics applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic Anisotropy of Graphene-Coated Thin Iron Films

The ab initio calculations of the magnetic anisotropy of thin (to six monolayers) nickel films and iron films with unusual fcc structures formed upon intercalation of graphene with Fe atoms are presented. The data have been obtained for both the pure-surface films and the films coated with graphene. The density functional theory and the pseudopotential method are used to calculate the magnetic moments of atoms of all the layers and to determine the total energies of the structures with different orientations of magnetic moments of iron and nickel atoms with respect to the film surface. A strong influence of graphene on the magnetic properties contacting iron films is demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electronic Structure and Magnetic Properties of Cobalt-Doped Nonstoichiometric Rutile Thin Films

The coherent potential method has been applied for the investigation of Co substitutional doping influence on the spectral and magnetic properties of TiO{sub 2} rutile (100) surface. Both stoichiometric and nonstoichiometric oxygen compositions have been considered. For the stoichiometric case, the energy spectrum corresponds to half-metallic ferromagnet. The Co ions are in 2 + formal oxidation state with a spin magnetic moment of 0.8 μ{sub B}. The presence of oxygen vacancies makes the surface insulating and increases the Co spin magnetic moment value.

36 MATERIALS SCIENCE↗

Search for octupolar order in NpO 2 by neutron powder diffraction

The magnetic structure of neptunium dioxide (NpO 2 ) remains a mystery despite decades of research. We revisited the search for magnetic ordering in NpO 2 by performing a powder neutron diffraction experiment at low temperatures and relatively large values of Q. Diffraction data were collected for 300 MK, 15 K, and 35 K to understand the phase transition near 25 K. However, no significant changes in the neutron diffraction pattern were identified. Using the octupolar magnetic form factor j 6 , the maximum theoretical expected value of the magnetic moment (3.27 μ B ), the calculated magnetic Bragg peak intensities would not be observable in neutron powder diffraction data. This value is much larger than the previously estimated magnetic moment of ~0.1 μ B . In conclusion, supported by experimental results, these calculations suggest that unpolarized neutron powder diffraction is unsuitable for measuring octupolar ordering in NpO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗