X-ray emission from PSR B1800-21, its wind nebula, and similar systems

We detected X-ray emission from PSR B1800-21 and its synchrotron nebula with the Chandra X-ray Observatory. The pulsar's observed flux is (1.4+/-0.2) 10^{-14} ergs cm^{-2} s^{-1} in the 1-6 keV band. The spectrum can be described by a two-component PL+BB model, suggesting a mixture of thermal and magnetospheric emission. For a plausible hydrogen column density n_{H}=1.4 10^{22} cm^{-2}, the PL component has a slope Gamma=1.4+/-0.6 and a luminosity L_{psr}^{nonth}=4 10^{31}(d/4 kpc)^2 ergs s^{-1}. The properties of the thermal component (kT=0.1-0.3 keV, L^{bol}=10^{31}-10^{33} ergs s^{-1}) are very poorly constrained because of the strong interstellar absorption. The compact, 7''\times4'', inner pulsar-wind nebula (PWN), elongated perpendicular to the pulsar's proper motion, is immersed in a fainter asymmetric emission. The observed flux of the PWN is (5.5+/-0.6) 10^{-14} ergs cm^{-2} s^{-1} in the 1-8 keV band. The PWN spectrum fits by a PL model with Gamma=1.6+/-0.3, L=1.6 10^{32} (d/4 kpc})^2 ergs s^{-1}. The shape of the inner PWN suggests that the pulsar moves subsonically and X-ray emission emerges from a torus associated with the termination shock in the equatorial pulsar wind. The inferred PWN-pulsar properties (e.g., the PWN X-ray efficiency, L_{pwn}/\dot{E}~10^{-4}; the luminosity ratio, L_{pwn}/L_{psr}^{nonth}=4; the pulsar wind pressure at the termination shock, p_s=10^{-9} ergs cm^{-3}) are very similar to those of other subsonically moving Vela-like objects detected with Chandra (L_{pwn}/\dot{E}=10^{-4.5}-10^{-3.5}, L_{pwn}/L_{psr}^{nonth}~5, p_s=10^{-10}-10^{-8} ergs cm^{-1}).Comment: 11 pages, 10 figures, 2 tables; submitted to ApJ. Version with the high-resolution figures is available at http://www.astro.psu.edu/users/green/B1800/B1800_ApJ.pd

A hard metallic material: Osmium Diboride

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interaction are 364 and 365 Gpa respectively, both are in good agreement with experiment (365-395 Gpa). The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.Comment: Figures improve

Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations

We have performed systematic first-principles calculations on di-carbide, -nitride, -oxide and -boride of platinum and osmium with the fluorite structure. It is found that only PtN$_{2}$, OsN$_{2}$ and OsO$_{2}$ are mechanically stable. In particular OsN$_{2}$ has the highest bulk modulus of 360.7 GPa. Both the band structure and density of states show that the new phase of OsN$_{2}$ is metallic. The high bulk modulus is owing to the strong covalent bonding between Os 5\textit{d} and N 2\textit{p} states and the dense packed fluorite structure.Comment: Phys. Rev. B 74,125118 (2006

Quantum Monte Carlo calculation of Compton profiles of solid lithium

Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion correlation effects on the momentum distribution of lithium. We compute the correlation correction to the valence Compton profiles obtained within Kohn-Sham density functional theory in the local density approximation and determine that electronic correlation does not account for the discrepancy with the experimental results. Our calculations lead do different conclusions than recent GW studies and indicate that other effects (thermal disorder, core-valence separation etc.) must be invoked to explain the discrepancy with experiments.Comment: submitted to Phys. Rev.

Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn

We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real space grid, it is highly accurate and due to its analytic form it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations

Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O_7

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to first-row elements, transition metals, and rare-earth materials by carefully generating norm-conserving pseudopotentials with excellent transferability and employing an extremely efficient iterative diagonalization scheme optimized for our purpose. The self-consistent band structures, the total and site-projected densities of states, the partial charges and their symmetry-decompositions, and some characteristic charge densities near E_f are presented. We compare our results with various existing (F)LAPW and (F)LMTO calculations and establish that the ab initio pseudopotential method is competitive with other methods in studying the electronic structure of such complicated materials as high-Tc cuprates. [8 postscript files in uuencoded compressed form]Comment: 14 pages, RevTeX v3.0, 8 figures (appended in postscript file), SNUTP 94-8

A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient of this functional under the constraint that the orbitals be orthogonal and show that previously given expressions do not correctly incorporate this constraint. In our atomic calculations the SIC-LDA yields total energies, ionization energies and charge densities that are superior to results obtained with the Local Density Approximation (LDA). However, for molecules SIC-LDA gives bond lengths and reaction energies that are inferior to those obtained from LDA. The nonlocal BLYP functional, which we include as a representative GGA functional, outperforms both LDA and SIC-LDA for all ground state properties we considered.Comment: 14 pages, 5 figure

First Principles Investigation of Ferromagnetism and Ferroelectricity in Bismuth Manganite

We present results of local spin density approximation (LSDA) pseudopotential calculations for the perovskite structure oxide, bismuth manganite (BiMnO3). The origin of the differences between bismuth manganite and other perovskite manganites is determined by first calculating total energies and band structures of the high symmetry cubic phase, then sequentially lowering the magnetic and structural symmetry. Our results indicate that covalent bonding between bismuth cations and oxygen anions stabilizes different magnetic and structural phases compared with the rare earth manganites. This is consistent with recent experimental results showing enhancement of charge ordering in doped bismuth manganite

Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation

In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and limitations of this approximation regarding a comparison of the local density approximation (LDA) and generalized gradient approximations (GGA), which we find to describe core-valence exchange-correlation markedly different. (1) Evaluating the binding properties of a number of typical solids we demonstrate that the pseudopotential approach and namely the linearization of core-valence exchange-correlation are both accurate and limited in the same way in GGA as in LDA. (2) Examining the practice to carry out GGA calculations using pseudopotentials derived within LDA we show that the ensuing results differ significantly from those obtained using pseudopotentials derived within GGA. As principal source of these differences we identify the distinct behavior of core-valence exchange-correlation in LDA and GGA which, accordingly, contributes substantially to the GGA induced changes of calculated binding properties.Comment: 13 pages, 6 figures, submitted to Phys. Rev. B, other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm