Search results for "CORRELATED"
showing 10 items of 1174 documents
Enhanced orbital magnetic moments in the Heusler compounds ,,
2004
Abstract Using the magnetic circular dichroism in X-ray absorption at the L2,3-edges of the 3d-transition metals, we determined the element specific ratio between orbital and spin magnetic moment of the Heusler compounds Co 2 CrAl , Co 2 Cr 0.6 Fe 0.4 Al and Co2FeAl. The orbital magnetic moment per spin is large (0.1–0.2) compared to bulk values of Fe and Co metals.
Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy from two-dimensional materials
2020
Orbital polarization and Berry curvature signatures are mapped out by circular dichroism in angle-resolved photoemission.
Rational enantioselective design of chiral heterobimetallic single-chain magnets: synthesis, crystal structures and magnetic properties of oxamato-br…
2011
A new series of neutral oxamato-bridged M(II)Cu(II) chiral chains of general formula [MCuL(x)(S)(m)(H(2)O)(n)]·aS·bH(2)O [L(1)=(M)-1,1'-binaphthalene-2,2'-bis(oxamate) with M=Mn (1a) and Co (1b); L(2)=(P)-1,1'-binaphthalene-2,2'-bis(oxamate) with M=Mn (2a) and Co (2b)] and the analogous racemic chains of formula [MCuL(3)(S)(m)(H(2)O)(n)]·aS·bH(2)O [L(3)=1,1'-binaphthalene-2,2'-bis(oxamate) with M=Mn (3a) and Co (3b)] have been prepared by reaction of the corresponding dianionic oxamatocopper(II) complex [Cu(L(x))](2-) with Mn(2+) or Co(2+) cations in either dimethylformamide (DMF) or dimethyl sulfoxide (DMSO). Solid circular dichroism (CD) spectra of the bimetallic chain compounds were reco…
Experimental benchmarking of quantum control in zero-field nuclear magnetic resonance
2017
Zero-field nuclear magnetic resonance (NMR) provides complementary analysis modalities to those of high-field NMR and allows for ultra-high-resolution spectroscopy and measurement of untruncated spin-spin interactions. Unlike for the high-field case, however, universal quantum control -- the ability to perform arbitrary unitary operations -- has not been experimentally demonstrated in zero-field NMR. This is because the Larmor frequency for all spins is identically zero at zero field, making it challenging to individually address different spin species. We realize a composite-pulse technique for arbitrary independent rotations of $^1$H and $^{13}$C spins in a two-spin system. Quantum-inform…
Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment
2014
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function $f(r_{12})$ depending on the interelectronic distance $r_{12}$. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems we make an analysis of the wave function in t…
Long-range interactions and the sign of natural amplitudes in two-electron systems
2013
In singlet two-electron systems the natural occupation numbers of the one-particle reduced density matrix are given as squares of the natural amplitudes which are defined as the expansion coefficients of the two-electron wave function in a natural orbital basis. In this work we relate the sign of the natural amplitudes to the nature of the two-body interaction. We show that long-range Coulomb-type interactions are responsible for the appearance of positive amplitudes and give both analytical and numerical examples that illustrate how the long-distance structure of the wave function affects these amplitudes. We further demonstrate that the amplitudes show an avoided crossing behavior as func…
A large-energy-gap oxide topological insulator based on the superconductor BaBiO3
2013
Mixed-valent perovskite oxides based on BaBiO3 (BBO) are, like cuperates, well-known high-Tc superconductors. Recent ab inito calculations have assigned the high-Tc superconductivity to a correlation-enhanced electron--phonon coupling mechanism, stimulating the prediction and synthesis of new superconductor candidates among mixed-valent thallium perovskites. Existing superconductivity has meant that research has mainly focused on hole-doped compounds, leaving electron-doped compounds relatively unexplored. Here we demonstrate through ab inito calculations that BBO emerges as a topological insulator (TI) in the electron-doped region, where the spin-orbit coupling (SOC) effect is significant.…
Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequence…
2002
We present a quantitative evaluation of the influence of the electron transfer on the magnetic properties of mixed-valence polyoxometalates reduced by two electrons. For that purpose, we extract from valence-spectroscopy ab initio calculations on embedded fragments the value of the transfer integrals between W nearest-neighbor atoms in a mixed-valence alphaPW(12)O(40) polyoxowolframate Keggin anion. In contradiction with what is usually assumed, we show that the electron transfer between edge-sharing and corner-sharing WO(6) octahedra have very close values. Considering fragments of various ranges, we analyze the accuracy of calculations on fragments based on only two WO(5) pyramids which s…
Putting molecules in their place.
2014
Each class of microscope is limited to imaging specific aspects of cell structure and/or molecular organization. However, imaging the specimen by complementary microscopes and correlating the data can overcome this limitation. Whilst not a new approach, the field of correlative imaging is currently benefitting from the emergence of new microscope techniques. Here we describe the correlation of cryogenic fluorescence tomography (CFT) with soft X‐ray tomography (SXT). This amalgamation of techniques integrates 3D molecular localization data (CFT) with a high‐resolution, 3D cell reconstruction of the cell (SXT). Cells are imaged in both modalities in a near‐native, cryopreserved state. Here we…
An overview of doping in sports
2019
The history of doping field can be outlined in three major stages: (1) early stage in which drug abuse took place during sports performance and competition and gas chromatography was used for its detection; (2) approximately in the 1970s when androgenic anabolic steroids were introduced; (3) In the recent era when the fields of biochemistry, physiology, toxicology, genomics, genetics, immunology, and molecular biology were integrated and applied routinely. Advanced omics technology and gene doping age may be applied in near future. This review will discuss commonly abused materials, both their adverse and harmful effects, and the alleged benefits in conjunction with the current standards in…