Related papers: Charge order in Fe2OBO3: An LSDA+U study
Trirutile-type LiFe$_2$F$_6$ is a charge-ordered material with Fe$^{2+}$/Fe$^{3+}$ configuration. Here its physical properties, including magnetism, electronic structure, phase transition, and charge ordering, are studied theoretically. On…
We show by unbiased numerical calculations that the ferromagnetic nearest-neighbor exchange interaction stabilizes a vector spin chiral order against the quantum fluctuation in a frustrated spin-1/2 chain relevant to multiferroic cuprates,…
Charge and spin density waves, periodic modulations of the electron and magnetization densities, respectively, are among the most abundant and non-trivial low-temperature ordered phases in condensed matter. The ordering direction is widely…
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…
The nature of electronic states due to strong correlation and geometric frustration on the triangular lattice is investigated in connection to the unconventional insulating state of Na$_x$CoO$_2$ at $x=0.5$. We study an extended Hubbard…
Electronic charges introduced in copper-oxide planes generate high-transition temperature superconductivity but, under special circumstances, they can also order into filaments called stripes. Whether an underlying tendency of charges to…
We study a two-dimensional single band Hubbard Hamiltonian with antisymmetric spin-orbit coupling. We argue that this is the minimal model to understand the electronic properties of locally non-centrosymmetric transition-metal (TM) oxides…
The magnetic properties of GdBaMn_{2}O_{5.0}, which exhibits charge ordering, are studied from 2 to 400 K using single crystals. In a small magnetic field applied along the easy axis, the magnetization M shows a temperature-induced reversal…
The normal state in the hole underdoped copper oxide superconductors has proven to be a source of mystery for decades. The measurement of a small Fermi surface by quantum oscillations on suppression of superconductivity by high applied…
We report the controlled growth of single crystals of intercalated layered Lu$ _{1+n} $Fe$ _{2+n} $O$ _{4+3n-\delta} $ ($ n $=1,2) with different oxygen stoichiometries ${\delta}$. For the first time crystals sufficiently stoichiometric to…
The origin of the charge ordering in organic compounds $\theta$-(BEDT-TTF)$_2 X$ ($X=MM'$(SCN)$_4$, $M=$Tl,Rb,Co, $M'=$Cs,Zn) is studied using an extended Hubbard model. Calculating the charge susceptibility within random phase…
The spatial charge arrangement of a typical quasi-two-dimensional organic conductor alpha-(BEDT-TTF)2I3 is revealed by single crystal structure analysis using synchrotron radiation. The results show that the horizontal stripe type…
Using Density Functional Theory, competition between Mott-Hubbard and intervalence charge transfer mechanism of electron localization is revealed in AgF$_2$, an important silver analogue of oxocuprates. We show that at reduced temperature…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Bandstructure calculations with different spin arrangement for the spin-chain compound MgVO_3 have been performed, and paramagnetic as well as magnetic solutions with ferro- and antiferromagnetically ordered chains are found, the magnetic…
We analyze the charge- and spin response functions of rare-earth nickelates RNiO3 and their heterostructures using random-phase approximation in a two-band Hubbard model. The inter-orbital charge fluctuation is found to be the driving…
To gain insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M$^{n+}$ $\rightarrow$ M$^{(n+1)+}$ + M$^{(n-1)+}$, we (1) review and reconsider the charge state…
The key factors governing the single-phase or multi-phase structural change behaviors during the intercalation/deintercalation of guest ions have not been well studied and understood yet. Through systematic studies of orthorhombic…
We have analyzed the experimental evidence of charge and orbital ordering in La0.5Sr1.5MnO4 using first principles band structure calculations. Our results suggest the presence of two types of Mn sites in the system. One of the Mn sites…
Combined effects of electron correlations and lattice distortions are investigated on the charge ordering in \theta-(BEDT-TTF)2RbZn(SCN)4 theoretically in a two-dimensional 3/4-filled extended Hubbard model with electron-lattice couplings.…