Electronic structure of charge-ordered Fe3O4 from calculated optical, megneto-optical Kerr effect, and O K-edge x-ray absorption spectra

The electronic structure of the low-temperature (LT) monoclinic magnetite, Fe3O4, is investigated using the local spin density approximation (LSDA) and the LSDA+U method. The self-consistent charge ordered LSDA+U solution has a pronounced [001] charge density wave character. In addition, a minor [00{1/2}] modulation in the phase of the charge order (CO) also occurs. While the existence of CO is evidenced by the large difference between the occupancies of the minority spin t_{2g} states of ``2+'' and ``3+'' Fe_B cations, the total 3d charge disproportion is small, in accord with the valence-bond-sum analysis of structural data. Weak Fe orbital moments of ~0.07 mB are obtained from relativistic calculations for the CO phase which is in good agreement with recent x-ray magnetic circular dichroism measurements. Optical, magneto-optical Kerr effect, and O K-edge x-ray absorption spectra calculated for the charge ordered LSDA+U solution are compared to corresponding LSDA spectra and to available experimental data. Reasonably good agreement between the theoretical and experimental spectra supports the relevance of the CO solution obtained for the monoclinic LT phase. The results of calculations of effective exchange coupling constants between Fe spin magnetic moments are also presented.Comment: 32 pages, 10 figure

Effect of geological and geophysical characteristics of complex-structure ferruginous quartzite ore bodies on blasting and processing performance

In terms of the complex-structure ferruginous quartzite ore body mining in the Kursk Magnetic Anomaly, the authors validate the requirement to account for anisotropy of rocks with a view to improving performance of preparatory and blasting operations, stabilizing grain size composition, reducing production of oversizes, saving energy input of milling, enhancing useful component extraction into concentrate and decreasing losses with regard to the sound subsoil management condition

Temperature dependent correlations in covalent insulators

Motivated by the peculiar behavior of FeSi and FeSb2 we study the effect of local electronic correlations on magnetic, transport and optical properties in a specific type of band insulator, namely a covalent insulator. Investigating a minimum model of covalent insulator within a single-site dynamical mean-field approximation we are able to obtain the crossover from low temperature non-magnetic insulator to high-temperature paramagnetic metal with parameters realistic for FeSi and FeSb2 systems. Our results show that the behavior of FeSi does not imply microscopic description in terms of Kondo insulator (periodic Anderson model) as can be often found in the literature, but in fact reflects generic properties of a broader class of materials.Comment: 4 pages, 4 figure

Charge order and spin-singlet pairs formation in Ti4O7

Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter defined as the difference between t2g occupancies of Ti$^{3+}$ and Ti$^{4+}$ cations is large and gives direct evidence for charge ordering. Ti 4s and 4p states make a large contribution to the static "screening" of the total 3d charge difference. This effective charge screening leads to complete loss of the disproportionation between the charges at 3+ and 4+ Ti sites. The occupied t2g states of Ti$^{3+}$ cations are predominantly of $d_{xy}$ character and form a spin-singlet molecular orbital via strong direct antiferromagnetic exchange coupling between neighboring Ti(1) and Ti(3) sites, whereas the role of superexchange is found to be negligible.Comment: 6 pages, 4 figure

Charge order in Fe2OBO3: An LSDA+U study

Charge ordering in the low-temperature monoclinic structure of iron oxoborate (Fe2OBO3) is investigated using the local spin density approximation (LSDA)+U method. While the difference between t_{2g} minority occupancies of Fe^{2+} and Fe^{3+} cations is large and gives direct evidence for charge ordering, the static "screening" is so effective that the total 3d charge separation is rather small. The occupied Fe^{2+} and Fe^{3+} cations are ordered alternately within the chain which is infinite along the a-direction. The charge order obtained by LSDA+U is consistent with observed enlargement of the \beta angle. An analysis of the exchange interaction parameters demonstrates the predominance of the interribbon exchange interactions which determine the whole L-type ferrimagnetic spin structure.Comment: 7 pages, 8 figure

Transition state method and Wannier functions

We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's "transition state" approximation and Wannier functions basis set. We define a correction to LDA functional in such a way that its variation produces one-electron energies for Wannier functions equal to the energies obtained in "transition state" constrained LDA calculations. In the result eigenvalues of the proposed functional could be interpreted as excitation energies of the system under consideration. The method was applied to MgO, Si, NiO and BaBiO$_3$ and gave an improved agreement with experimental data of energy gap values comparing with LDA.Comment: 13 pages, 6 figures, 1 tabl

Exact Kohn-Sham potential of strongly correlated finite systems

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem has led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for this potential at the dissociation limit and show that the numerical calculations for a one-dimensional two electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e. independent of the details of the system.Comment: 17 pages, 3 figures, submitted to JC

Renormalized spectral function for Co adatom on the Pt(111) surface

The strong Coulomb correlations effects in the electronic structure of magnetic Co adatom on the Pt(111) surface have been investigated. Using a realistic five d-orbital impurity Anderson model at low temperatures with parameters determined from first-principles calculations we found a striking change of the electronic structure in comparison with the LDA results. The spectral function calculated with full rotationally invariant Coulomb interaction is in good agreement with the quasiparticle region of the STM conductance spectrum. Using the calculated spin-spin correlation functions we have analyzed the formation of the magnetic moments of the Co impurity orbitals.Comment: 4 pages, 4 figure

Orbital-spin order and the origin of structural distortion in MgTi2_2O4_4

We analyze electronic, magnetic, and structural properties of the spinel compound MgTi$_2$O$_4$ using the local density approximation+U method. We show how MgTi$_2$O$_4$ undergoes to a canted orbital-spin ordered state, where charge, spin and orbital degrees of freedom are frozen in a geometrically frustrated network by electron interactions. In our picture orbital order stabilize the magnetic ground state and controls the degree of structural distortions. The latter is dynamically derived from the cubic structure in the correlated LDA+U potential. Our ground-state theory provides a consistent picture for the dimerized phase of MgTi$_2$O$_4$, and might be applicable to frustrated materials in general.Comment: 6 pages, 6 figure