Charge screening and magnetic anisotropy in metallic rare-earth systems

The calculation of magnetic anisotropy constants is performed beyond the point charge model for a continuous charge density distribution of screening conduction electrons. An important role of the non-uniform electron density, in particular, of the Friedel oscillations, in the formation of crystal field is demonstrated. Such effects can modify strongly the effective ion (impurity) charge and even change its sign. This enables one to justify the anion model, which is often used at discussing experimental data on hydrogen-containing systems. Possible applications to the pure rare-earth metals and RCo5 compounds are discussed. The deformation of magnetic structure near the interstitial positive muon owing to the strong local anisotropy, and the corresponding contribution to the dipole field at the muon are considered.Comment: 10 pages, RevTeX, 3 figure

First principles study of local electronic and magnetic properties in pure and electron-doped Nd2_2CuO4_4

The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and spin density distributions, using clusters that comprise up to 13 copper atoms in the CuO2plane. Electron doping is simulated by two different approaches and the resulting changes in the local charge distribution are studied in detail and compared to the corresponding changes in hole doped La2CuO4. The electric field gradient (EFG) at the copper nucleus is investigated in detail and good agreement is found with experimental values. In particular the drastic reduction of the main component of the EFG in the electron-doped material with respect to LaCuO4 is explained by a reduction of the occupancy of the 3d3z^2-r^2 atomic orbital. Furthermore, the chemical shieldings at the copper nucleus are determined and are compared to results obtained from NMR measurements. The magnetic hyperfine coupling constants are determined from the spin density distribution

Deformation quantization of cosmological models

The Weyl-Wigner-Groenewold-Moyal formalism of deformation quantization is applied to cosmological models in the minisuperspace. The quantization procedure is performed explicitly for quantum cosmology in a flat minisuperspace. The de Sitter cosmological model is worked out in detail and the computation of the Wigner functions for the Hartle-Hawking, Vilenkin and Linde wave functions are done numerically. The Wigner function is analytically calculated for the Kantowski-Sachs model in (non)commutative quantum cosmology and for string cosmology with dilaton exponential potential. Finally, baby universes solutions are described in this context and the Wigner function is obtained.Comment: 37 pages, 16 figure

Linear-response theory and lattice dynamics: a muffin-tin orbital approach

A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for representing first-order corrections to the one-electron wave functions. As an application we calculate phonon dispersions in Si and NbC and find good agreement with experiments.Comment: 18 pages, Revtex, 2 ps figures, uuencoded, gzip'ed, tar'ed fil

Noncommutativity from spectral flow

We investigate the transition from second to first order systems. This transforms configuration space into phase space and hence introduces noncommutativity in the former. Quantum mechanically, the transition may be described in terms of spectral flow. Gaps in the energy or mass spectrum may become large which effectively truncates the available state space. Using both operator and path integral languages we explicitly discuss examples in quantum mechanics, (light-front) quantum field theory and string theory.Comment: 31 pages, one Postscript figur

The problem of a metal impurity in an oxide: ab-initio study of electronic and structural properties of Cd in Rutile TiO2

In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab-initio study of the relaxations introduced in TiO2 when a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential Linearized-Augmented-Plane-Wave method we obtain relaxed structures for different charge states of the impurity and computed the electric-field gradients (EFGs) at the Cd site. We find that EFGs, and also relaxations, are dependent on the charge state of the impurity. This dependence is very remarkable in the case of the EFG and is explained analyzing the electronic structure of the studied system. We predict fairly anisotropic relaxations for the nearest oxygen neighbors of the Cd impurity. The experimental confirmation of this prediction and a brief report of these calculations have recently been presented [P.R.L. 89, 55503 (2002)]. Our results for relaxations and EFGs are in clear contradiction with previous studies of this system that assumed isotropic relaxations and point out that no simple model is viable to describe relaxations and the EFG at Cd in TiO2 even approximately.Comment: 11 pages, 8 figures, Revtex 4, published in Physical Review

Core reconstruction in pseudopotential calculations

A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield [J.Phys. C {\bf 14}, 3795 (1981)]. In this method the core region is \emph{reconstructed}, and none of the simplifying approximations (such as spherical symmetry of the charge density/potential or frozen core electrons) that previous solutions to this problem have required are made. The embedding method requires an accurate real space Green function, and an analysis of the errors introduced in constructing this from a set of numerical eigenstates is given. Results are presented for an all-electron reconstruction of bulk aluminium, for both the charge density and the density of states.Comment: 14 pages, 5 figure

First-Principles Calculations of Hyperfine Interactions in La_2CuO_4

We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations were performed both at the Hartree-Fock level and with density functional methods with generalized gradient corrections to the local density approximation. The distinct results for the electronic structure obtained with these two methods are discussed. The dependence of the electric-field gradients at the Cu and the O sites on the cluster size is studied and the results are compared to experiments. The magnetic hyperfine coupling parameters are carefully examined. Special attention is given to a quantitative determination of on-site and transferred hyperfine fields. We provide a detailed analysis that compares the hyperfine fields obtained for various cluster sizes with results from additional calculations of spin states with different multiplicities. From this we conclude that hyperfine couplings are mainly transferred from nearest neighbor Cu^{2+} ions and that contributions from further distant neighbors are marginal. The mechanisms giving rise to transfer of spin density are worked out. Assuming conventional values for the spin-orbit coupling, the total calculated hyperfine interaction parameters are compared to informations from experiments.Comment: 23 pages, 9 figure

On the constitution of sodium at higher densities

Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s 130$ GPa). Newly-predicted phases include those with low structural symmetry, semi-metallic electronic properties (including zero-gap semiconducting limiting behavior), unconventional valence charge density distributions, and even those that raise the possibility of superconductivity, all at currently achievable pressures. Important differences emerge between sodium and lithium at high densities, and these are attributable to corresponding differences in their respective cores.Comment: 13 pages; 3 figure