Related papers: Charge order in Fe2OBO3: An LSDA+U study

The electronic structure of La 7/8 Sr 1/8 MnO 3 was studied by using the rotation-invariant LSDA (Local Spin Density Approximation)+U formalism. We found the specific kind of charge and orbital order for ferromagnetic insulating solution in…

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…

Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe$^{2+}$, we comprehensively study the Fe$^{3+}$ chalcogenide chain system. Based on first-principles calculations, the Fe$^{3+}$ chain has a similar…

The Fe-Cu intersite charge transfer and Fe charge disproportionation are interesting phenomena observed in some LnCu3Fe4O12 (Ln: Lanthanides) compounds containing light and heavy Ln atoms, respectively. We show that a change in the spin…

The structural features of the charge ordering states in LuFe2O4 are characterized by in-situ cooling TEM observations from 300K down to 20K. Two distinctive structural modulations, a major q1= (1/3, 1/3, 2) and a weak q2=q1/10 + (0, 0,…

The exchange interactions and magnetic structure in layered system CuMnO2 (mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with triangular layers distorted due to orbital ordering of the Mn3+ ions, are studied by…

The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…

The charge and orbital ordering in Pr_{0.5} Ca_{0.5} MnO_3 is studied for the first time by ^{17}O NMR. This local probe is sensitive to spin, charge and orbital correlations. Two transitions exist in this system: the charge and orbital…

Spin correlations in metallic and insulating phases of $V_2O_3$ and its derivatives are investigated using magnetic neutron scattering. Metallic samples have incommensurate spin correlations varying little with hole doping. Paramagnetic…

The charge ordering phenomena in quasi two-dimensional 1/4-filled organic compounds (ET)_2X (ET=BEDT-TTF) are investigated theoretically for the $\theta$ and $\alpha$-type structures, based on the Hartree approximation for the extended…

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…

Ab initio band theory including correlations due to intra-atomic repulsion is applied to study charge disproportionation and charge- and spin-ordering in insulating Na$_{0.5}$CoO$_2$. Various ordering patterns (zigzag and two striped) for…

Recently, charge density wave (CDW) order in the CuO$_2$ planes of underdoped YBa$_2$Cu$_3$O$_{6+\delta}$ was detected using resonant soft x-ray scattering. An important question remains: is the chain layer responsible for this charge…

We report a high-resolution neutron diffraction study of the crystal and magnetic structure of the orbitally-degenerate frustrated metallic magnet AgNiO2. At high temperatures the structure is hexagonal with a single crystallographic Ni…

A combined neutron and x-ray diffraction study of TbBaFe2O5 reveals a rare checkerboard to charge ordering transition. TbBaFe2O5 is a mixed valent compound where Fe2+/Fe3+ ions are known to arrange into a stripe charge-ordered state below…

The spin ordering and spin-charge coupling in LuFe2O4 were investigated on the basis of density functional calculations and Monte Carlo simulations. The 2:1 ferrimagnetism arises from the strong antiferromagnetic intra-sheet Fe3+-Fe3+ and…

The magnetic ordering of La$_{1/3}$Sr$_{2/3}$FeO$_3$ perovskite has been studied by neutron powder diffraction and $^{57}$Fe M\"ossbauer spectroscopy down to 2 K. From symmetry analysis, a chiral helical model and a collinear model are…

X-ray scattering by multiferroic LuFe2O4 is reported. Below 320 K, superstructure reflections indicate an incommensurate charge order with propagation close to (1/3,1/3,3/2). The corresponding charge configuration, also found by electronic…

We investigated the series of temperature and field-driven transitions in LuFe$_2$O$_4$ by optical and M\"{o}ssbauer spectroscopies, magnetization, and x-ray scattering in order to understand the interplay between charge, structure, and…