Related papers: Charge order and spin-singlet pairs formation in T…

The processes of Coulomb gas ordering in 3D layered system are studied by means of Brownian dynamics approach. It is found that at different densities of the carriers the 3D lattice of charges as well as new specific structures are possible…

We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…

We present a self-interaction corrected local spin density (SIC-LSD) study of the electronic structure and possible charge order of magnetite, Fe$_{3}$O$_{4}$. The issue of charge order in magnetite is explored in both cubic and…

We present a study of the magnetic-field effect on spin correlations in the charge ordered triangular Ising system LuFe2O4+{\delta} through single crystal neutron diffraction. In the absence of a magnetic field, the strong diffuse neutron…

Orbital reconstruction at interfaces between YBa2Cu3O6 and SrO-terminated SrTiO3 is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). The change of population of interfacial Cu 3d orbitals…

Charge ordering with structural distortion in quasi-two-dimensional organic conductors \theta-(ET)2RbZn(SCN)4 (ET=BEDT-TTF) and \alpha-(ET)2I3 is investigated theoretically. By using the Hartree-Fock approximation for an extended Hubbard…

Charge ordering behavior is observed in the crystal prepared through the immersion of the $Na_{0.41}CoO_2$ crystal in distilled water. Discovery of the charge ordering in the crystal with Na content less than 0.5 indicates that the…

Using ab initio calculations based on the correlated band theory, we have investigated the quasi-one-dimensional chain system $\beta$-V$_2$O(PO$_4$), showing both charge and spin orderings. Even in the uncorrelated region, the pure…

The electron paramagnetic resonance study for an organic superconductor $\beta''$-(BEDT-TTF)$_{4}$[(H$_3$O)Ga(C$_2$O$_4$)$_3$]$\cdot$C$_6$H$_5$NO$_2$ reveals that superconductivity coexists uniformly with the charge ordered state in one…

We suggest that the phase transition observed in NaV_2O_5 at T_c = 34K is not a spin-Peierls transition, but a charge ordering transition, related to the formal presence in this system of equal number of V^4+ and V^4- ions. Below T_c, V^4+…

Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importance. We show how significant information about the charge…

The Fe intercalated transition metal dichalcogenide (TMD), Fe$_{1/3}$NbS$_2$, exhibits remarkable resistance switching properties and highly tunable spin ordering phases due to magnetic defects. We conduct synchrotron X-ray scattering…

The interplay between crystal symmetry and charge stripe order in Pr1.67Sr0.33NiO4 and Nd1.67Sr0.33NiO4 has been studied by means of single crystal x-ray diffraction. In contrast to tetragonal La1.67Sr0.33NiO4, these crystals are…

We demonstrate that the half-doped bilayer manganite La_{1}Sr_{2}Mn_{2}O_{7} exhibits CE-type charge-ordered and spin-ordered states below $T_{N, CO}^A = 210$ K and below $T_{N}^{CE} \sim 145$ K, respectively. However, the volume fraction…

Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…

We theoretically investigate the interplay between charge ordering and magnetic states in quasi-one-dimensional molecular conductors TMTTF$_2X$, motivated by the observation of a complex variation of competing and/or coexisting phases. We…

We report on the charge-ordered structure of LiRh2O4 arising below the metal-insulator transition at 170 K. Structural studies using synchrotron X-rays have revealed that the charge-ordered states of Rh3+ and Rh4+ with dimerization are…

Using Co-L_(2,3) and O-K x-ray absorption spectroscopy, we reveal that the charge ordering in La_(1.5)Sr_(0.5)CoO4 involves high spin (S=3/2) Co^2+ and low spin (S=0) Co^3+ ions. This provides evidence for the spin blockade phenomenon as a…

The correlation between electronic and crystal structures of 1T-TiSe2 in the charge density wave (CDW) state is studied by x-ray diffraction. Three families of reflections are used to probe atomic displacements and the orbital asymmetry in…

We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader charge analysis. Our results are in agreement with previous…