Magnetic excitations in charge- ordered NaV2O5

An investigation of the spin excitation spectrum of charge ordered (CO) NaV2O5 is presented. We discuss several different exchange models which may be relevant for this compound, namely in- line and zig-zag chain models with weak as well as strong inter- chain coupling and also a ladder model and a CO/MV (mixed valent) model. We put special emphasis on the importance of large additional exchange across the diagonals of V- ladders and the presence of exchange anisotropies on the excitation spectrum. It is shown that the observed splitting of transverse dispersion branches may both be interpreted as anisotropy effect as well as acoustic- optic mode splitting in the weakly coupled chain models. In addition we calculate the field dependence of excitation modes in these models. Furthermore we show that for strong inter- chain coupling, as suggested by recent LDA+U results, an additional high energy optical excitation appears and the spin gap is determined by anisotropies. The most promising CO/MV model predicts a spin wave dispersion perpendicular to the chains which agrees very well with recent results obtained by inelastic neutron scattering.Comment: Revtex, 22 pages, 7 postscript figure

Fermi surface and heavy masses for UPd2_2Al3_3

We calculate the Fermi surface and the anisotropic heavy masses of UPd2Al3 by keeping two of the 5f electrons as localized. Good agreement with experiments is found. The theory contains essentially no adjustable parameter except for a small shift of the position of the Fermi energy of the order of a few meV. A discussion is given why localization of two f electrons is justified.Comment: 4 pages, 2 figure

Dynamic spin susceptibility of paramagnetic spinel LiV2O4

In an attempt to explain inelastic neutron scattering data for LiV2O4 the dynamical spin susceptibility \chi(Q,w) at zero temperature is calculated. Starting point is a weak coupling approach based on the LDA bandstructure for that material. It is supplemented by a RPA treatment of local on-site interactions and contains an adjustable parameter. Due to the geometrically frustrated lattice structure the magnetic response is strongly enhanced in the vicinity of a nearly spherical surface in Q-space. We compare these results with recent low-temperature neutron scattering data. The measured spin relaxation rate \Gamma is used to estimate the spin fluctuation contribution to the specific heat.Comment: 26 pages, 6 figures, submitted to PR

Magnetic properties of doped GdI2

Motivated by the recent experimental studies on layered ferromagnetic metallic system GdI2 and its doped variant GdI2Hx we develop a model to understand their ground state magnetic phase diagram. Based on first principle electronic structure calculations we write down a phenomenological model and solve it under certain approximations to obtain the ground state energy. In the process we work out the phase diagram of the correlated double exchange model on a triangular lattice for the specific band structure at hand.Comment: 13 pages, 5 figures, corrected typo

On the origin of heavy quasiparticles in LiV_2O_4

An explanation is provided for the heavy quasiparticle excitations in LiV_2O_4. It differs considerably from that of other known heavy-fermion systems. Main ingredients of our theory are the cubic spinel structure of the material and strong short-range correlations of the d electrons. The large gamma-coefficient is shown to result from excitations of Heisenberg spin 1/2 rings and chains. The required coupling constant is calculated from LDA+U calculations and is found to be of the right size. Also the calculated Sommerfeld-Wilson ratio is reasonably close to the observed one.Comment: REVTEX, 5 pages, 2 figure

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