Maximally-localized Wannier Functions in Antiferromagnetic MnO within the FLAPW Formalism

We have calculated the maximally-localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized augmented plane-wave method within both the LSD and the LSD+U schemes. The thirteen uppermost occupied spin-up bands correspond in a pure ionic scheme to the five Mn 3d orbitals at the Mn_1 (spin-up) site, and the four O 2s/2p orbitals at each of the O_1 and O_2 sites. Maximal localization identifies uniquely four Wannier functions for each O, which are trigonally-distorted sp^3-like orbitals. They display a weak covalent bonding between O 2s/2p states and minority-spin d states of Mn_2, which is absent in a fully ionic picture. This bonding is the fingerprint of the interaction responsible for the AFM ordering, and its strength depends on the one-electron scheme being used. The five Mn Wannier functions are centered on the Mn_1 site, and are atomic orbitals modified by the crystal field. They are not uniquely defined by the criterion of maximal localization and we choose them as the linear combinations which diagonalize the r^2 operator, so that they display the D_3d symmetry of the Mn_1 site.Comment: 11 pages, 6 PostScript figures. Uses Revtex4. Hi-res figures available from the author

Dynamic Stresses in the LHC TCDS Diluter from 7 TeV Beam Loading

In the event of an unsynchronised beam abort, the MSD extraction septum of the LHC beam dumping system is protected from damage by the TCDS diluter. The simultaneous constraints of obtaining sufficient beam dilution while ensuring the survival of the TCDS make the design difficult, with high thermally induced dynamic stresses occurring in the material needed to attenuate the particle showers induced by the primary beam impact. In this paper, full 3D simulations are described where the worst-case beam loading has been used to generate the local temperature rise and to follow the resulting time evolution of the mechanical stresses. The results and the accompanying design changes for the TCDS, to provide an adequate performance margin, are detailed

Excitonic order at strong-coupling: pseudo-spins, doping, and ferromagnetism

A tight binding model is introduced to describe the strong interaction limit of excitonic ordering. At stoichiometry, the model reduces in the strong coupling limit to a pseudo-spin model with approximate U(4) symmetry. Excitonic order appears in the pseudo-spin model as in-plane pseudo-magnetism. The U(4) symmetry unifies all possible singlet and triplet order parameters describing such states. Super-exchange, Hunds-rule coupling, and other perturbations act as anisotropies splitting the U(4) manifold, ultimately stabilizing a paramagnetic triplet state. The tendency to ferromagnetism with doping (observed experimentally in the hexaborides) is explained as a spin-flop transition to a different orientation of the U(4) order parameter. The physical mechanism favoring such a reorientation is the enhanced coherence (and hence lower kinetic energy) of the doped electrons in a ferromagnetic background relative to the paramagnet. A discussion of the physical meaning of various excitonic states and their experimental consequences is also provided.Comment: 16 pages, 5 figure

Design of the LHC Beam Dump Entrance Window

7 TeV proton beams from the LHC are ejected through a 600 m long beam dump transfer line vacuum chamber to a beam dump block. The dump block is contained within an inert gas-filled vessel to prevent a possible fire risk. The dump vessel and transfer line are separated by a 600 mm diameter window, which must withstand both the static pressure load and thermal shock from the passage of the LHC beam. In a previous paper [1] the functional requirements and conceptual design of this window were outlined. This paper describes the analysis leading to the final design of the window. The choice of materials is explained and tests performed on the prototype window are summarized

Gradual transition from insulator to semimetal of Ca1−x_{1-x}Eux_{x}B6_{6} with increasing Eu concentration

The local environment of Eu$^{2+}$ ($4f^{7}$, $S=7/2$) in Ca$_{1-x}$Eu$_{x}$B$_{6}$ ($0.003\leqslant x\leqslant 1.00$) is investigated by means of electron spin resonance (ESR). For $x\lesssim 0.003$ the spectra show resolved \textit{fine} and \textit{hyperfine} structures due to the cubic crystal \textit{electric} field and nuclear \textit{hyperfine} field, respectively. The resonances have Lorentzian line shape, indicating an \textit{insulating} environment for the Eu$^{2+}$ ions. For $0.003\lesssim x\lesssim 0.07$, as $x$ increases, the ESR lines broaden due to local distortions caused by the Eu/Ca ions substitution. For $0.07\lesssim x\lesssim 0.30$, the lines broaden further and the spectra gradually change from Lorentzian to Dysonian resonances, suggesting a coexistence of both \textit{insulating} and \textit{metallic} environments for the Eu$^{2+}$ ions. In contrast to Ca$_{1-x}$Gd$_{x}$B$_{6}$, the \textit{fine} structure is still observable up to $x\approx 0.15$. For $x\gtrsim 0.30$ the \textit{fine} and \textit{hyperfine} structures are no longer observed, the line width increases, and the line shape is purely Dysonian anticipating the \textit{semimetallic} character of EuB$_{6}$. This broadening is attributed to a spin-flip scattering relaxation process due to the exchange interaction between conduction and Eu$^{2+}$ $4f$ electrons. High field ESR measurements for $x\gtrsim 0.15$ reveal smaller and anisotropic line widths, which are attributed to magnetic polarons and Fermi surface effects, respectively.Comment: Submitted to PR

Electronic and structural properties of superconducting MgB2_2, CaSi2_2 and related compounds

We report a detailed study of the electronic and structural properties of the 39K superconductor \mgbtwo and of several related systems of the same family, namely \mgalbtwo, \bebtwo, \casitwo and \cabesi. Our calculations, which include zone-center phonon frequencies and transport properties, are performed within the local density approximation to the density functional theory, using the full-potential linearized augmented plane wave (FLAPW) and the norm-conserving pseudopotential methods. Our results indicate essentially three-dimensional properties for these compounds; however, strongly two-dimensional $\sigma$-bonding bands contribute significantly at the Fermi level. Similarities and differences between \mgbtwo and \bebtwo (whose superconducting properties have not been yet investigated) are analyzed in detail. Our calculations for \mgalbtwo show that metal substitution cannot be fully described in a rigid band model. \casitwo is studied as a function of pressure, and Be substitution in the Si planes leads to a stable compound similar in many aspects to diborides.Comment: Revised version, Phys.Rev.B in pres

Spin-polaron model: transport properties of EuB6_6

To understand anomalous transport properties of EuB$_6$, we have studied the spin-polaron Hamiltonian incorporating the electron-phonon interaction. Assuming a strong exchange interaction between the carriers and the localized spins, the electrical conductivity is calculated. The temperature and magnetic field dependence of the resistivity of EuB$_6$ are well explained. At low temperature, magnons dominate the conduction process, whereas the lattice contribution becomes significant at very high temperature due to the scattering with the phonons. Large negative magnetoresistance near the ferromagnetic transition is also reproduced as observed in EuB$_6$.Comment: 4 pages, 3 figures, accepted in Phys. Rev.

Anomalous NMR Spin-Lattice Relaxation in SrB_{6} and Ca_{1-x}La_{x}B_{6}

We report the results of {11}B nuclear magnetic resonance (NMR) measurements of SrB_{6} and Ca_{0.995}La_{0.05}B_{6} below room temperature. Although the electrical resistivities of these two materials differ substantially, their {11}B-NMR responses exhibit some strikingly common features. Both materials exhibit ferromagnetic order, but their {11}B-NMR spectra reveal very small hyperfine fields at the Boron sites. The spin lattice relaxation T_{1}^{-1} varies considerably with external field but changes with temperature only below a few K. We discuss these unusual results by considering various different scenarios for the electronic structure of these materials.Comment: Accepted for publication in Phys. Rev. B Rapid communication, 4 pages, 3 figures. This manuscript replaces an earlier version and includes some minor changes in the text and in Fig.

Two-dimensional quantum interference contributions to the magnetoresistance of Nd{2-x}Ce{x}CuO{4-d} single crystals

The 2D weak localization effects at low temperatures T = (0.2-4.2)K have been investigated in nonsuperconducting sample Nd{1.88}Ce{0.12}CuO{4-d} and in the normal state of the superconducting sample Nd{1.82}Ce{0.18}CuO{4-d} for B>B_c2. The phase coherence time and the effective thickness $d$ of a conducting CuO_2 layer have been estimated by the fitting of 2D weak localization theory expressions to the magnetoresistivity data for the normal to plane and the in-plane magnetic fields.Comment: 5 pages, 4 postscript figure