Related papers: Charge order in Magnetite. An LDA+$U$ study

We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra--atomic magnetization. The LDA+U method is used and its…

A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…

We present the refinement of the crystal structure of charge-ordered LuFe2O4, based on single-crystal x-ray diffraction data. The arrangement of the different Fe-valence states, determined with bond-valence-sum analysis, corresponds to a…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

The crystal and magnetic structure of polycrystalline $La{}_{0.5-x}Nd{}_{x}Ca_{0.5}MnO{}_{3}$ (0.0 \ensuremath{\le} x \ensuremath{\le} 0.5) samples have been investigated using magnetization, resistivity, transmission electron microscope,…

The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…

We investigated the effect of mean-field electron correlations on the band electronic structure of Co, Ni, and Pd ultra-thin monatomic nanowires, at the breaking point, by means of density-functional calculations in the self-interaction…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…

The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2$p$) band polarization of $\simeq 0.3\ \mu_B$…

The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis…

We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…

Electronic structure and band characteristics for zinc monochalcogenides with zinc-blende- and wurtzite-type structures are studied by first-principles density-functional-theory calculations with different approximations. It is shown that…

The {\em around-mean-field} LSDA+U correlated band theory is applied to investigate the electronic and magnetic structure of $fcc$-Pu-Am alloys. Despite a lattice expansion caused by the Am atoms, neither tendency to 5$f$ localization nor…

We present first-principles investigation of the electronic structure and magnetic properties of uranium monochalcogenides: US, USe, UTe. The calculations were performed by using recently developed LDA+U+SO method in which both Coulomb and…

In complex electronic materials, coupling between electrons and the atomic lattice gives rise to remarkable phenomena, including colossal magnetoresistance and metal-insulator transitions. Charge-ordered phases are a prototypical…

A detailed study of the electronic structure and magnetic configurations of the 50 % hole-doped double layered manganite LaSr$_2$Mn$_2$O$_7$ is presented. We demonstrate that the on-site Coulomb correlation (U) of Mn d electrons {\it (i)}…

The mechanism for the ferromagnetic order of (Ga,Mn)As and (Ga,Mn)N is extensively studied over a vast range of Mn concentrations. We calculate the electronic structures of these materials using density functional theory in both the local…

Using polarized neutron scattering we establish that the magnetic order in La$_{1.48}$Nd$_{0.4}$Sr$_{0.12}$CuO$_4$ is either (i) one dimensionally modulated and collinear, consistent with the stripe model or (ii) two dimensionally modulated…

The Gutzwiller technique has long been known as a method to include correlations in electronic structure calculations. Here we implement an ab-initio Gutzwiller+LDA calculation, and apply it to a classic problem, the ferromagnetism of bulk…

We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…