179 research outputs found
Exciton condensation driving the periodic lattice distortion of 1T-TiSe2
We address the lattice instability of 1T-TiSe2 in the framework of the
exciton condensate phase. We show that, at low temperature, condensed excitons
influence the lattice through electron-phonon interaction. It is found that at
zero temperature, in the exciton condensate phase of 1T-TiSe2, this exciton
condensate exerts a force on the lattice generating ionic displacements
comparable in amplitude to what is measured in experiment. This is thus the
first quantitative estimation of the amplitude of the periodic lattice
distortion observed in 1T-TiSe2 as a consequence of the exciton condensate
phase.Comment: 5 pages, 3 figures and 1 tabl
N-Heterocyclic carbene iron complexes catalyze the ring-opening polymerization of lactide.
Poly(lactic acid), PLA, which holds great promise as a biodegradable substitute of fossil resource-derived polyolefins, is industrially produced by the ring-opening polymerization of lactide using a potentially harmful tin catalyst. Based on mechanistic insights into the reaction of N-heterocyclic carbene (NHC) iron complexes with carbonyl substrates, we surmised and demonstrate here that such complexes are excellent catalysts for the bulk polymerization of lactide. We show that an iron complex with a triazolylidene NHC ligand is active at lactide/catalyst ratios of up to 10 000 : 1, produces polylactide with relatively high number-average molecular weights (up to 50 kg mol-1) and relatively narrow dispersity (Đ ∼ 1.6), and features an apparent polymerization rate constant k app of up to 8.5 × 10-3 s-1, which is more than an order of magnitude higher than that of the industrially used tin catalyst. Kinetic studies and end-group analyses support that the catalytically active species is well defined and that the polymerization proceeds via a coordination-insertion mechanism. The robustness of the catalyst allows technical grade lactide to be polymerized, thus offering ample potential for application on larger scale in an industrially relevant setting
Temperature dependent photoemission on 1T-TiSe2: Interpretation within the exciton condensate phase model
The charge density wave phase transition of 1T-TiSe2 is studied by
angle-resolved photoemission over a wide temperature range. An important
chemical potential shift which strongly evolves with temperature is evidenced.
In the framework of the exciton condensate phase, the detailed temperature
dependence of the associated order parameter is extracted. Having a
mean-field-like behaviour at low temperature, it exhibits a non-zero value
above the transition, interpreted as the signature of strong excitonic
fluctuations, reminiscent of the pseudo-gap phase of high temperature
superconductors. Integrated intensity around the Fermi level is found to
display a trend similar to the measured resistivity and is discussed within the
model.Comment: 8 pages, 6 figure
Three-dimensional momentum-resolved electronic structure of A combined soft-x-ray photoemission and density functional theory study
1T−TiSe2 is a quasi-two-dimensional transition metal dichalcogenide, which exhibits a charge density wave transition at a critical temperature of ∼200 K as well as low- temperature superconductivity induced by pressure or intercalation. The electronic energy dispersion measured by soft x-ray angle-resolved photoemission is not only momentum resolved parallel to the surface but also perpendicular to it. Experiments are compared to density functional theory based band structure calculations using different exchange-correlation functionals. The results reveal the importance of including spin-orbit coupling for a good description of the experimental bands. Compared to calculations within the local density approximation, the use of the modified Becke-Johnson (mBJ) exchange functional leads to a band structure that does not need an artificial downwards shift of the valence band to fit the experiment. The mBJ functional thus clearly appears as the most adapted functional for the theoretical description of the 1T−TiSe2 band structure within the DFT framework
Two-Spinon and Orbital Excitations of the Spin-Peierls System TiOCl
We combine high-resolution resonant inelastic x-ray scattering with cluster
calculations utilizing a recently derived effective magnetic scattering
operator to analyze the polarization, excitation energy, and momentum dependent
excitation spectrum of the low-dimensional quantum magnet TiOCl in the range
expected for orbital and magnetic excitations (0 - 2.5 eV). Ti 3d orbital
excitations yield complete information on the temperature-dependent
crystal-field splitting. In the spin-Peierls phase we observe a dispersive
two-spinon excitation and estimate the inter- and intra-dimer magnetic exchange
coupling from a comparison to cluster calculations
Model-based analysis of photoinitiated coating degradation under artificial exposure conditions
Excitonic resonances in the 2D extended Falicov-Kimball model
Using the projector-based renormalization method we investigate the formation
of the excitonic insulator phase in the two-dimensional (2D) spinless
Falicov-Kimball model with dispersive electrons and address the existence
of excitonic bound states at high temperatures on the semiconductor side of the
semimetal-semiconductor transition. To this end we calculate the imaginary part
of the dynamical electron-hole pair susceptibility and analyze the wave-vector
and energy dependence of excitonic resonances emerging in the band gap. We
thereby confirm the existence of the exciton insulator and its exciton
environment within a generic two-band lattice model with local Coulomb
attraction.Comment: 6 pages, 5 figures, final versio
Femtosecond Dynamics of Momentum-Dependent Magnetic Excitations from Resonant Inelastic X-Ray Scattering in CaCu<sub>2</sub>O<sub>3</sub>
Taking spinon excitations in the quantum antiferromagnet CaCu2O3 as an example, we demonstrate that femtosecond dynamics of magnetic electronic excitations can be probed by direct resonant inelastic x-ray scattering (RIXS). To this end, we isolate the contributions of single and double spin-flip excitations in experimental RIXS spectra, identify the physical mechanisms that cause them, and determine their respective time scales. By comparing theory and experiment, we find that double spin flips need a finite amount of time to be generated, rendering them sensitive to the core-hole lifetime, whereas single spin flips are, to a very good approximation, independent of it. This shows that RIXS can grant access to time-domain dynamics of excitations and illustrates how RIXS experiments can distinguish between excitations in correlated electron systems based on their different time dependence
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