Search results for "CORRELATED"
showing 10 items of 1174 documents
Spherical solid model for muon and hydrogen in metals
1979
The spherical solid model and the spin density functional formalism have been applied to calculate the screening of a positive point charge at different lattice sites in Al, Na and Cu. Results are obtained for the Knight shift, the electric field gradient, the heat of solution and the diffusion barrier. It is found essential to use the spin-polarised form to evaluate the Knight shift, especially at low metallic densities and for impurities with a high nuclear charge. Both the Knight shift and the electric field gradient are found to be markedly different for substitutional and interstitial positions. The calculated heat of solution of hydrogen is lowest for the octahedral position in FCC Al…
Mössbauer effect study of the electronic ground state of iron(II)in tris(2-chlorophenanthroline)iron(II) perchlorate
1976
Abstract Mossbauer spectra of [Fe(2-Cl-phen) 3 ](ClO 4 ) 2 ·H 2 O have been measured in the temperature range 293 − 5 K. The spectra indicate that the iron atom in this compound possesses a spin quintet ground state throughout the temperature range under study, in contradiction to the suggested high spin-low spin transition, which has been concluded from a magnetic susceptibility study by other authors. From a theoretical analysis of the temperature dependence of the quadrupole splitting, with trigonal distortion, spin-orbit coupling, and effects of covalency taken into account, the ground term of iron(II) in this compound has been elucidated as being 5 A 1 ( 5 T 2g ), separated from the 5 …
Recent Advances of Spin Crossover Research
2004
Thermal spin transition (spin crossover), one of the most fascinating dynamic electronic structure phenomena occurring in coordination compounds of third row transition metal ions, mostly of iron(II), iron(III) and cobalt(II) with critical ligand field strengths competing with the spin pairing energy, has attracted increasing attention by many research groups. One of the reasons is the promising potential for practical applications. In this chapter we intend to cover essential recent work, primarily accomplished within the European research network on "Thermal and Optical Switching of Molecular Spin States (TOSS)". New spin crossover compounds and their thermal spin transition behaviour, al…
Electron-electron interactions in artificial graphene
2012
Recent advances in the creation and modulation of graphenelike systems are introducing a science of ``designer Dirac materials''. In its original definition, artificial graphene is a man-made nanostructure that consists of identical potential wells (quantum dots) arranged in an adjustable honeycomb lattice in the two-dimensional electron gas. As our ability to control the quality of artificial graphene samples improves, so grows the need for an accurate theory of its electronic properties, including the effects of electron-electron interactions. Here we determine those effects on the band structure and on the emergence of Dirac points.
Magnetoelectric coupling driven by inverse magnetostriction in multiferroic BiMn3Mn4O12
2013
By means of neutron powder diffraction, we investigated the effect of the polar Bi$^{3+}$ ion on the magnetic ordering of the Mn$^{3+}$ ions in BiMn$_3$Mn$_4$O$_{12}$, the counterpart with \textit{quadruple} perovskite structure of the \textit{simple} perovskite BiMnO$_3$. The data are consistent with a \textit{noncentrosymmetric} spacegroup $Im$ which contrasts the \textit{centrosymmetric} one $I2/m$ previously reported for the isovalent and isomorphic compound LaMn$_3$Mn$_4$O$_{12}$, which gives evidence of a Bi$^{3+}$-induced polarization of the lattice. At low temperature, the two Mn$^{3+}$ sublattices of the $A'$ and $B$ sites order antiferromagnetically (AFM) in an independent manner …
Alternating antiferromagnetic and ferromagnetic exchange interactions in the S = 1 Heisenberg chain. Theory and magnetic properties
1997
Abstract We focus on the magnetic properties of the S = 1 Heisenberg chain with alternating antiferromagnetic and ferromagnetic exchange interactions J 1 and J 2 . The magnetic behavior of this system is calculated as a function of the alternation parameter α = J 2 /| J 1 |, from a general numerical procedure based on closed spin chains of increasing length. These theoretical results are fitted to rational unified expressions, which are subsequently used to describe the magnetic behavior of a nickel (II) complex, [Ni(bipy)(N 3 ) 2 ] n , exhibiting an alternating chain structure with a dominant ferromagnetic exchange.
ChemInform Abstract: Nb2Te3, a Niobium Sesquitelluride with Te22- Groups.
2010
The new binary compound Nb2Te3 was synthesized by reduction of NbTe2 with Ga metal; different from the formally analogous Ta2Te3 it crystallizes in the Mo2As3 structure type; based on the results of band structure calculations Nb2Te3 is metallic with quasi one-dimensional metal electronic properties.
Large two-dimensional electronic systems: Self-consistent energies and densities at low cost
2013
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-) two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and energy in terms of the external potential, the number of electrons, and the chemical potential determined upon normalization. We test the method over a variety 2D nanostructures by comparing to the Kohn-Sham 2D local-density approximation (LDA) calculations up to 600 electrons. Accurate results are obtained in view of the negligible computational cost. We also assess a local upper bound for the Hartree energy. Peer reviewed
Time integral and time differential Mössbauer measurements on [57Co/Mn(bipy)3](PF6)2
1994
The Mossbauer emission spectra of nucleogenic iron(II) complexes with a low spin (LS) ground state show two metastable iron(II) high spin (HS) states at low temperatures. In order to identify these metastable HS states, the compound [57Co/Mn(bipyridine)3](PF6)2 has been studied by time differential Mossbauer emission spectroscopy (TDMES) and optical lifetime measurements of excited electronic states in the corresponding Fe-doped Mn compound. The lifetime of one of the HS states of the nucleogenic iron(II) determined by TDMES has been measured to be the same as the lifetime of the laser-excited iron(II) electronic state.
Extreme nuclear magnetic resonance: Zero field, single spins, dark matter….
2019
An unusual regime for liquid-state nuclear magnetic resonance (NMR) where the magnetic field strength is so low that the $J$-coupling (intramolecular spin-spin) interactions dominate the spin Hamiltonian opens a new paradigm with applications in spectroscopy, quantum control, and in fundamental-physics experiments, including searches for well-motivated dark-matter candidates. An interesting possibility is to bring this kind of "extreme NMR" together with another one---single nuclear spin detected with a single-spin quantum sensor. This would enable single-molecule $J$-spectroscopy.