Search results for " electrons"
showing 10 items of 1168 documents
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…
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…
Quantum chemical modelling of electron polarons and excitons in ABO3perovskites
2000
Quantum chemical calculations using the intermediate neglect of the differential overlap (INDO) method, combined with the large unit cell periodic model argue for an existence of the self-trapped electrons in KNbO3 and KTaO3 perovskite crystals. An electron in the ground state occupies predominantly t2g orbital of a Nb4+ ion. Its orbital degeneracy is lifted by a combination of the breathing and Jahn-Teller modes where four nearest equatorial O atoms are displaced outwards and two oxygens shift inwards along the z axis. Triplet exciton is shown to be in a good approximation of a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron) which is very likely responsible for the `gr…
Probing the bond order wave phase transitions of the ionic Hubbard model by superlattice modulation spectroscopy
2017
An exotic phase, the bond order wave, characterized by the spontaneous dimerization of the hopping, has been predicted to exist sandwiched between the band and Mott insulators in systems described by the ionic Hubbard model. Despite growing theoretical evidences, this phase still evades experimental detection. Given the recent realization of the ionic Hubbard model in ultracold atomic gases, we propose here to detect the bond order wave using superlattice modulation spectroscopy. We demonstrate, with the help of time-dependent density-matrix renormalization group and bosonization, that this spectroscopic approach reveals characteristics of both the Ising and Kosterlitz-Thouless transitions …
Adiabatic-antiadiabatic crossover in a spin-Peierls chain
2004
We consider an XXZ spin-1/2 chain coupled to optical phonons with non-zero frequency $\omega_0$. In the adiabatic limit (small $\omega_0$), the chain is expected to spontaneously dimerize and open a spin gap, while the phonons become static. In the antiadiabatic limit (large $\omega_0$), phonons are expected to give rise to frustration, so that dimerization and formation of spin-gap are obtained only when the spin-phonon interaction is large enough. We study this crossover using bosonization technique. The effective action is solved both by the Self Consistent Harmonic Approximation (SCHA)and by Renormalization Group (RG) approach starting from a bosonized description. The SCHA allows to an…
Study of the Spin Wave Linewidth in a 1-D Easy-Plane Ferromagnet Using Neutron Polarization Analysis
1990
An anomalous wavevector dependence in the spin wave linewidth associated with fluctuations out of the easy plane is observed for the first time in the one-dimensional easy-plane ferromagnet CsNiF3 by means of inelastic polarized neutron scattering. The linewidths of the spin waves, one attributed to spin fluctuations out of the easy plane and another in the easy plane, are studied separately throughout the Brillouin zone. The zone boundary narrowing of the linewidth associated with the spin fluctuations in the easy plane is observed for the first time in agreement with the classical spin wave theory. The deviations from the classical result at large qc and high temperature are interpreted a…
Magnetic excitations of a doped two-dimensional antiferromagnet
1993
Magnetic excitations of the two-dimensional (2D) t-J model are considered in the presence of a small concentration of holes c. The spin-wave approximation used implies long-range antiferromagnetic ordering from the beginning. Migdal's theorem is shown to be valid for the model considered. The energy spectrum of the magnons is determined with the help of the one-pole approximation for the hole Green's function. If the concentration of mobile holes is larger than a critical value an additional branch of overdamped magnons arises near the \ensuremath{\Gamma} and M points of the Brillouin zone. This is connected with the generation of electron-hole pairs (the Stoner excitations) by magnons. The…
Theoretical modeling of antiferrodistortive phase transition forSrTiO3ultrathin films
2013
Combining group-theoretical analysis and first-principles density functional theory calculations, we confirm theoretically the antiferrodistortive phase transition in ultrathin SrTiO${}_{3}$ (001) TiO${}_{2}$-terminated films and compare it with a similar transition in the bulk. We demonstrate phonon softening at the $M$ point of the surface Brillouin zone and analyze the change in the calculated electronic and phonon properties upon phase transition.
Thermal entanglement of a spin-1/2 Ising–Heisenberg model on a symmetrical diamond chain
2011
International audience; The entanglement quantum properties of a spin-1/2 Ising-Heisenberg model on a symmetrical diamond chain were analyzed. Due to the separable nature of the Ising-type exchange interactions between neighboring Heisenberg dimers, calculation of the entanglement can be performed exactly for each individual dimer. Pairwise thermal entanglement was studied in terms of the isotropic Ising-Heisenberg model and analytical expressions for the concurrence (as a measure of bipartite entanglement) were obtained. The effects of external magnetic field H and next-nearest neighbor interaction J(m) between nodal Ising sites were considered. The ground state structure and entanglement …