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

To explore the formation of noncollinear magnetic configurations in materials with strongly correlated electrons, we derive a noncollinear LSDA+$U$ model involving only one parameter $U$, as opposed to the difference between the Hubbard and…

Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$,…

Consequences of anisotropy (variation of orbital occupation) and magnetism, and their coupling, are analyzed for LSDA+U functionals, both the commonly used ones as well as less commonly applied functionals. After reviewing and extending…

The appearance of spontaneous charge order in chemical systems is often associated with the emergence of novel, and useful, properties. Here we show through single crystal diffraction that the Eu ions in the mixed valent metal EuPd$_3$S$_4$…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…

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…

The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to…

The magnetic exchange energies in charge ordered La_(1/3)Sr_(2/3)FeO_(3-d) (LSFO) and its parent compound LaFeO_(3) (LFO) have been determined by inelastic neutron scattering. In LSFO, the measured ratio of ferromagnetic exchange between…

The bulk band structure of Bi$_2$Te$_3$ has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

The understanding of the interplay between different orders in a solid is a key challenge in highly correlated electronic systems. In real systems this is even more difficult since disorder can have a strong influence on the subtle balance…

Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…

We studied the crystal and magnetic structure of the La$_{1-x}$Ca$_{x}$MnO$_{3}$ compound for $x=0.8$ and $x=0.85$. At T=300 K both samples are paramagnetic with crystallographic symmetry $Pnma$. At low temperatures they undergo a…

We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction…

We have studied the electronic and magnetic properties of the A- and B-site-ordered perovskite CaCu3Re2Fe2O12 within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb…

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…

Density functional calculations are used to study magnetic and electronic properties of the spinel ferrites, ZnFe$_2$O$_4$ and MnFe$_2$O$_4$. Correct magnetic orderings are obtained. ZnFe$_2$O$_4$ is predicted to be a small gap insulator in…

Theoretical investigations of the electronic, magnetic and structural properties of LaTiO3 and YTiO3 have been made. In the framework of GGA and GGA+U scheme we analyzed the effect of the local Coulomb interaction (U) value on the atomic…

Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…

The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…