Insights and Implications of Intricate Surface Charge Transfer and sp-Defects in Graphene/Metal Oxide Interfaces.

Adherence of metal oxides to graphene is of fundamental significance to graphene nanoelectronic and spintronic interfaces. Titanium oxide and aluminum oxide are two widely used tunnel barriers in such devices, which offer optimum interface resistance and distinct interface conditions that govern transport parameters and device performance. Here, we reveal a fundamental difference in how these metal oxides interface with graphene through electrical transport measurements and Raman and photoelectron spectroscopies, combined with ab initio electronic structure calculations of such interfaces.

Push-Pull Derivatives Based on 2,4'-Biphenylene Linker with Quinoxaline, [1,2,5]Oxadiazolo[3,4-]Pyrazine and [1,2,5]Thiadiazolo[3,4-]Pyrazine Electron Withdrawing Parts.

A series of novel V-shaped quinoxaline, [1,2,5]oxadiazolo[3,4-]pyrazine and [1,2,5]thiadiazolo[3,4-]pyrazine push-pull derivatives with 2,4'-biphenylene linker were designed and their electrochemical, photophysical and nonlinear optical properties were investigated. [1,2,5]Oxadiazolo[3,4-]pyrazine is the stronger electron-withdrawing fragment as shown by electrochemical, and photophysical data. All compounds are emissive in a solid-state (from the cyan to red region of the spectrum) and quinoxaline derivatives are emissions in DCM solution.

Unusual Magnetic Features in Two-Dimensional FeGeTe Induced by Structural Reconstructions.

Recent experiments on FeGeTe suggested the presence of a symmetry breaking of its conventional crystal structure. Here, using density functional theory calculations, we elucidate that the stabilization of the (√3 × √3)30° supercell structure is caused by the swapping of Fe atoms occurring in the monolayer limit. The swapping to the vicinity of Te atoms is facilitated by the spontaneous occurrence of Fe vacancy and its low diffusion barrier.

Nonequilibrium sub-10 nm spin-wave soliton formation in FePt nanoparticles.

Magnetic nanoparticles such as FePt in the L1 phase are the bedrock of our current data storage technology. As the grains become smaller to keep up with technological demands, the superparamagnetic limit calls for materials with higher magnetocrystalline anisotropy. This, in turn, reduces the magnetic exchange length to just a few nanometers, enabling magnetic structures to be induced within the nanoparticles.

Quantifying Spin-Mixed States in Ferromagnets.

We quantify the presence of spin-mixed states in ferromagnetic 3D transition metals by precise measurement of the orbital moment. While central to phenomena such as Elliot-Yafet scattering, quantification of the spin-mixing parameter has hitherto been confined to theoretical calculations. We demonstrate that this information is also available by experimental means.

Monolayer CrCl_{3} as an Ideal Test Bed for the Universality Classes of 2D Magnetism.

The monolayer halides CrX_{3} (X=Cl, Br, I) attract significant attention for realizing 2D magnets with genuine long-range order (LRO), challenging the Mermin-Wagner theorem. Here, we show that monolayer CrCl_{3} has the unique benefit of exhibiting tunable magnetic anisotropy upon applying a compressive strain. This opens the possibility to use CrCl_{3} for producing and studying both ferromagnetic and antiferromagnetic 2D Ising-type LRO as well as the Berezinskii-Kosterlitz-Thouless (BKT) regime of 2D magnetism with quasi-LRO.

Perpendicular and in-plane hole asymmetry in a strained NiFeOfilm.

Strained materials can exhibit drastically modified physical properties in comparison to their fully relaxed analogues. We report on the x-ray absorption spectra (XAS) and magnetic circular dichroism (XMCD) of a strained NiFeOinverse spinel film grown on a symmetry matched single crystal MgGaOsubstrate. The Ni XAS spectra exhibit a sizable difference in the white line intensity for measurements with the x-ray electric field parallel to the film plane (normal incidence) vs when the electric field is at an angle (off-normal).

Nature of the magnetic moment of cobalt in ordered FeCo alloy.

The magnets are typically classified into Stoner and Heisenberg type, depending on the itinerant or localized nature of the constituent magnetic moments. In this work, we investigate theoretically the behaviour of the magnetic moments of iron and cobalt in their B2-ordered alloy. The results based on local spin density approximation for the density functional theory (DFT) suggest that the Co magnetic moment strongly depends on the directions of the surrounding magnetic moments, which usually indicates the Stoner-type mechanism of magnetism.

First-principles Dzyaloshinskii-Moriya interaction in a non-collinear framework.

We have derived an expression of the Dzyaloshinskii-Moriya interaction (DMI), where all the three components of the DMI vector can be calculated independently, for a general, non-collinear magnetic configuration. The formalism is implemented in a real space-linear muffin-tin orbital-atomic sphere approximation (RS-LMTO-ASA) method. We have chosen the Cr triangular trimer on Au(111) and Mn triangular trimers on Ag(111) and Au(111) surfaces as numerical examples.

Coexistence of Superconductivity and Charge Density Waves in Tantalum Disulfide: Experiment and Theory.

The coexistence of charge density wave (CDW) and superconductivity in tantalum disulfide (2H-TaS_{2}) at low temperature is boosted by applying hydrostatic pressures to study both vibrational and magnetic transport properties. Around P_{c}, we observe a superconducting dome with a maximum superconducting transition temperature T_{c}=9.1  K.

Synthesis of Heteroannulated Indolopyrazines through Domino N-H Palladium-Catalyzed/Metal-Free Oxidative C-H Bond Activation.

A convenient approach to [1,2,5]oxadiazolo[3',4':5,6]pyrazino[2,3-]indoles and their heteroannulated analogues bearing various aryl substituents in the backbone has been developed. This synthetic protocol is based on Pd-catalyzed Buchwald-Hartwig and subsequent annulation by intramolecular oxidative cyclodehydrogenation. The photophysical properties for new polycycles have been measured.

Dibenzo[]furazano[3,4-]quinoxalines: Synthesis by Intramolecular Cyclization through Direct Transition Metal-Free C-H Functionalization and Electrochemical, Photophysical, and Charge Mobility Characterization.

Herein, we describe the synthesis of unsymmetrically substituted dibenzo[]furazano[3,4-]quinoxalines by intramolecular cyclization through direct transition metal-free C-H functionalization. The electrochemical and photophysical properties for several polycycles have been measured. In thin films of the dibenzo[]furazano[3,4-]quinoxalines, hole mobility is in the order of 10 cm V s.

Direct light-induced spin transfer between different elements in a spintronic Heusler material via femtosecond laser excitation.

Heusler compounds are exciting materials for future spintronics applications because they display a wide range of tunable electronic and magnetic interactions. Here, we use a femtosecond laser to directly transfer spin polarization from one element to another in a half-metallic Heusler material, CoMnGe. This spin transfer initiates as soon as light is incident on the material, demonstrating spatial transfer of angular momentum between neighboring atomic sites on time scales < 10 fs.

Band Filling Control of the Dzyaloshinskii-Moriya Interaction in Weakly Ferromagnetic Insulators.

We observe and explain theoretically a dramatic evolution of the Dzyaloshinskii-Moriya interaction (DMI) in the series of isostructural weak ferromagnets, MnCO_{3}, FeBO_{3}, CoCO_{3}, and NiCO_{3}. The sign of the interaction is encoded in the phase of the x-ray magnetic diffraction amplitude, observed through interference with resonant quadrupole scattering. We find very good quantitative agreement with first-principles electronic structure calculations, reproducing both sign and magnitude through the series, and propose a simplified "toy model" to explain the change in sign with 3d shell filling.

Erratum: The Bethe-Slater curve revisited; new insights from electronic structure theory.

A correction to this article has been published and is linked from the HTML version of this paper. The error has been fixed in the paper.

The Bethe-Slater curve revisited; new insights from electronic structure theory.

The Bethe-Slater (BS) curve describes the relation between the exchange coupling and interatomic distance. Based on a simple argument of orbital overlaps, it successfully predicts the transition from antiferromagnetism to ferromagnetism, when traversing the 3d series. In a previous article [Phys.

Towards sub-nanometer real-space observation of spin and orbital magnetism at the Fe/MgO interface.

While the performance of magnetic tunnel junctions based on metal/oxide interfaces is determined by hybridization, charge transfer, and magnetic properties at the interface, there are currently only limited experimental techniques with sufficient spatial resolution to directly observe these effects simultaneously in real-space. In this letter, we demonstrate an experimental method based on Electron Magnetic Circular Dichroism (EMCD) that will allow researchers to simultaneously map magnetic transitions and valency in real-space over interfacial cross-sections with sub-nanometer spatial resolution. We apply this method to an Fe/MgO bilayer system, observing a significant enhancement in the orbital to spin moment ratio that is strongly localized to the interfacial region.

Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe.

By means of first principles calculations, we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the 3d orbitals of E_{g} and T_{2g} symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly interacting impurity levels.

Reproducibility in density functional theory calculations of solids.

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals.

Polar Order and Frustrated Antiferromagnetism in Perovskite Pb2MnWO6 Single Crystals.

Single crystals of the multiferroic double-perovskite Pb2MnWO6 have been synthesized and their structural, thermal, magnetic and dielectric properties studied in detail. Pure perovskite-phase formation and stoichiometric chemical composition of the as-grown crystals are confirmed by X-ray single-crystal and powder diffraction techniques as well as energy-dispersive X-ray and inductively coupled plasma mass spectrometry. Detailed structural analyses reveal that the crystals experience a structural phase transition from the cubic space group (s.

Sensitivity to actinide doping of uranium compounds by resonant inelastic X-ray scattering at uranium L3 edge.

Valence-to-core resonant inelastic X-ray scattering (RIXS) and high energy resolution fluorescence detection (HERFD) X-ray absorption measurements were performed at the U L3 edges of UO2 and UO2(NO3)2(H2O)6. The results are compared with model calculations based on the local-density-approximation formalism, taking into account Coulomb interaction U (LDA + U). We show that despite strong 5f-5f electronic correlations in the studied systems and the use of core-level excitations in the intermediate stage of the spectroscopic process, the RIXS technique probes a convolution of the single-particle densities of states in the valence and conduction bands.

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations.

By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof [J. Perdew, K. Burke, and M.

X-ray magnetic circular dichroism measurements in Ni up to 200 GPa: resistant ferromagnetism.

The structural stability of fcc Ni over a very large pressure range offers a unique opportunity to experimentally investigate how magnetism is modified by simple compression. K-edge x-ray magnetic circular dichroism (XMCD) shows that fcc Ni is ferromagnetic up to 200 GPa, contradicting recent predictions of an abrupt transition to a paramagnetic state at 160 GPa. Density functional theory calculations point out that the pressure evolution of the K-edge XMCD closely follows that of the p projected orbital moment rather than that of the total spin moment.

Ligand identification in titanium complexes using X-ray valence-to-core emission spectroscopy.

The identification of ligands in metalloorganic complexes is crucial for understanding many important biological and chemical systems. Nonresonant Kβ valence-to-core X-ray emission spectroscopy (XES) has been demonstrated as a ligand identification technique which is complementary to other spectroscopies, such as X-ray absorption. In this study we show the Kβ valence-to-core XES alongside the Ti K-edge X-ray absorption near edge structure spectra for a series of chemically relevant low-symmetry Ti organometallic complexes.