Search results for " electrons"
showing 10 items of 1168 documents
Through-space spin-spin coupling in acetylenic systems. Ab initio and DFT calculations
2003
Abstract: We have investigated, by means of ab initio and DFT calculations, the magnitude of through-space spin-spin couplings ( J CH and J HH ) in CH/π bonded van der Waals dimers involving acetylene, and in a structurally related covalent compound (4-ethynylphenanthrene). Within regions where the interaction is stabilizing J HH couplings are very small (< 0.1 Hz) for all complexes. In the acetylene-methane complex J CH is also very small, whereas in the acetylene-benzene complex and the acetylene dimer it shows a relatively large dependence on the tilt angle from the T-shaped arrangement, for which the smallest values are calculated, to a parallel slipped arrangement where J CH is ca. 0.5…
Observation of an excitonic Mott transition through ultrafast core-cum-conduction photoemission spectroscopy
2020
Time-resolved soft-X-ray photoemission spectroscopy is used to simultaneously measure the ultrafast dynamics of core-level spectral functions and excited states upon excitation of excitons in WSe$_2$. We present a many-body approximation for the Green's function, which excellently describes the transient core-hole spectral function. The relative dynamics of excited-state signal and core levels reveals a delayed core-hole renormalization due to screening by excited quasi-free carriers, revealing an excitonic Mott transition. These findings establish time-resolved core-level photoelectron spectroscopy as a sensitive probe of subtle electronic many-body interactions and an ultrafast electronic…
Evolution of topological superconductivity by orbital-selective confinement in oxide nanowires
2019
We determine the optimal conditions to achieve topological superconducting phases having spin-singlet pairing for a planar nanowire with finite lateral width in the presence of an in-plane external magnetic field. We employ a microscopic description that is based on a three-band electronic model including both the atomic spin-orbit coupling and the inversion asymmetric potential at the interface between oxide band-gap insulators. We consider amplitudes of the pairing gap, spin-orbit interactions and electronic parameters that are directly applicable to nanowires of LaAlO$_3$-SrTiO$_3$. The lateral confinement introduces a splitting of the $d$-orbitals that alters the orbital energy hierarch…
Coexistence of ferro- and antiferromagnetic interactions in a metal-organic radical-based (6,3)-helical network with large channels.
2005
A metal–organic open-framework with an unprecedented (6,3)-helical topology, large channels and mixed ferro- and antiferromagnetic interactions has been synthesized using a three-connecting tricarboxylic polychlorotriphenylmethyl radical and Co(II) ions. Lloret Pastor, Francisco, Francisco.Lloret@uv.es
Localisation vs. delocalisation in the dimeric mixed-valence clusters in the generalised vibronic model. Magnetic manifestations
1999
Abstract The problem of localisation–delocalisation in the dimeric mixed-valence clusters is considered in the framework of the generalised vibronic model. The model takes into account both the local vibrations on the metal sites (Piepho–Krausz–Schatz model) and the multicenter (molecular) vibrations changing the intermetallic distances (as suggested by Piepho). In the framework of the semiclassical adiabatic approach the potential surfaces are analysed and different kinds of localised and delocalised states are found. On the basis of the calculated degrees of the localisation the conventional Robin and Day classification of mixed-valence compounds is reconsidered in view of the generalised…
Valence electronic structure of C60: Theoretical analysis of photoemission data
1993
Abstract We present a theoretical investigation of the valence band photoemission spectra of C 60 using the nonempirical valence effective Hamiltonian (VEH) method. The VEH-DOVS curves calculated for the C 60 molecule are found to be in excellent agreement with synchrotron-radiation photoemission spectra reported for C 60 films. A detailed interpretation of all the photoemission bands is performed in the light of the VEH results.
Problem of the magnetic anisotropy in orbitally degenerate exchange and mixed-valence clusters
2003
Abstract This contribution summarizes the results obtained in the problem of orbital degeneracy of the metal ions in exchange coupled and mixed-valence (MV) clusters. The theory of the double exchange is generalized and the orbitally degenerate systems are considered. The orbitally dependent double exchange parameter is deduced for the singlet–triplet and triplet–triplet transition metal pairs in three high-symmetric topologies. A new effective Hamiltonian of the magnetic exchange between the ions with unquenched orbital angular momenta is discussed. The technique of the irreducible tensor operators is applied to the problem of the kinetic exchange in these kind of metal clusters. Strong ma…
Structural and magnetic properties of the solid solution series Sr2Fe1–xMxReO6(M = Cr, Zn)
2005
Strong correlations between the electronic, structural and magnetic properties have been found during the study of doped double perovskites Sr2Fe1−xMxReO6 (0 ≤ x ≤ 1, M = Zn, Cr). The interplay between the van Hove singularity and the Fermi level plays a crucial role for the magnetic properties. Cr doping of the parent compound Sr2FeReO6 leads to a non-monotonic behaviour of the saturation magnetization and an enhancement for doping levels up to 10%. The Curie temperatures monotonically increase from 401 to 616 K. In contrast, Zn doping leads to a continuous decrease in the saturation magnetization and the Curie temperatures. Superimposed on the electronic effects is the structural influenc…
Magnetic mixed-valence d2-d1-d1 trimers with partial electron delocalization: vibronic coupling and magnetic properties
1993
Abstract The energy levels and magnetic properties of a triangular mixed-valence cluster d1-d1-d2 with electron delocalization in a pair of sites are examined from a model that takes into account electron transfer, magnetic exchange, and vibronic coupling. We show that the electron transfer process involves besides the usual double-exchange parameter, and additional parameter referred to as exchange transfer. This last parameter accounts for the interaction between the moving electron of the mixed valence pair and the electron localized in the third side. We notice that the role of double exchange is to stabilize a ferromagnetic alignment of the spins on the mixed-valence pair. A comparison…
Electric Field Generation and Control of Bipartite Quantum Entanglement between Electronic Spins in Mixed Valence Polyoxovanadate [GeV14O40]8–
2017
As part of the search for systems in which control of quantum entanglement can be achieved, here we consider the paramagnetic mixed valence polyoxometalate K2Na6[GeV14O40]·10H2O in which two electrons are delocalized over the 14 vanadium ions. Applying a homogeneous electric field can induce an antiferromagnetic coupling between the two delocalized electronic spins that behave independently in the absence of the field. On the basis of the proposed theoretical model, we show that the external field can be used to generate controllable quantum entanglement between the two electronic spins traveling over a vanadium network of mixed valence polyoxoanion [GeV14O40]8–. Within a simplified two-lev…