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

High-accuracy calculation of nuclear quadrupole moments of atomic halogens,

Electric field gradients at the nuclei of halogen atoms are calculated using a finite field approach. The four-component Dirac-Coulomb Hamiltonian serves as the framework, all electrons are correlated by the relativistic Fock-space coupled cluster method with single and double excitations, and the Gaunt term, the main part of the Breit interaction, is included. Large basis sets (e.g., 28s24p21d9f4g2h Gaussian-type functions for I) are used. Combined with experimental nuclear quadrupole coupling constants, accurate estimates of the nuclear quadrupole moments are obtained. The calculated values are Q (Cl35) =-81.1 (1.2) mb, Q (Br79) =302 (5) mb, and Q (I127) =-680 (10) mb. Currently accepted reference values [Pyykkö, Mol. Phys. 99, 1617 (2001)] are -81.65 (80), 313(3), and -710 (10) mb, respectively. Our values are lower for the heavier halogens, corroborating the recent work of van Stralen and Visscher [Mol. Phys. 101, 2115 (2003)], who obtained Q (I127) =-696 (12) mb in a series of molecular calculations. © 2007 American Institute of Physics

Interpretation of Nuclear Quadrupole Resonance Spectra in Doped La2_2CuO4_4

The nuclear quadrupole resonance (NQR) spectrum of strontium doped La$_2$CuO$_4$ surprisingly resembles the NQR spectrum of La$_2$CuO$_4$ doped with excess oxygen, both spectra being dominated by a main peak and one principal satellite peak at similar frequencies. Using first-principles cluster calculations this is investigated here by calculating the electric field gradient (EFG) at the central copper site of the cluster after replacing a lanthanum atom in the cluster with a strontium atom or adding an interstitial oxygen to the cluster. In each case the EFG was increased by approximately 10 % leading unexpectedly to the explanation that the NQR spectra are only accidentally similar and the origins are quite different. Additionally the widths of the peaks in the NQR spectra are explained by the different EFG of copper centres remote from the impurity. A model, based on holes moving rapidly across the planar oxygen atoms, is proposed to explain the observed increase in frequency of both the main and satellite peaks in the NQR spectrum as the doping concentration is increased

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

Propagation of strangelets in the Earth's atmosphere

A new model for the description of the behaviour of strangelets in the Earth's atmosphere is presented. Strangelet fission induced by collision with air nuclei is included. It is shown that strangelets with certain parameters of initial mass and energy may reach depths near sea level, which can be examined by ground-based experiments.Comment: 10 pages, 6 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

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

The Hopf Algebra of Renormalization, Normal Coordinates and Kontsevich Deformation Quantization

Using normal coordinates in a Poincar\'e-Birkhoff-Witt basis for the Hopf algebra of renormalization in perturbative quantum field theory, we investigate the relation between the twisted antipode axiom in that formalism, the Birkhoff algebraic decomposition and the universal formula of Kontsevich for quantum deformation.Comment: 21 pages, 15 figure

First-principles study of orthorhombic CdTiO3 perovskite

In this work we perform an ab-initio study of CdTiO3 perovskite in its orthorhombic phase using FLAPW method. Our calculations help to decide between the different cristallographic structures proposed for this perovskite from X-Ray measurements. We compute the electric field gradient tensor (EFG) at Cd site and obtain excellent agreement with available experimental information from a perturbed angular correlation (PAC) experiment. We study EFG under an isotropic change of volume and show that in this case the widely used "point charge model approximation" to determine EFG works quite well.Comment: 4 pages, 1 figure. Accepted in Physical Review