Crack initiation at notches in low cycle fatigue Final report, 1 Aug. 1968 - 15 Mar. 1969

Crack initiation at notches in low cycle fatigue determined by plastic strain distributio

Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0

We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise to a computationally expensive nonlocal potential in the one-particle Schroedinger equation. The matrix elements of this exchange potential are calculated with the help of an auxiliary basis that is constructed from products of FLAPW basis functions. By representing the Coulomb interaction in this basis the nonlocal exchange term becomes a Brillouin-zone (BZ) sum over vector-matrix-vector products. We show that the Coulomb matrix can be made sparse by a suitable unitary transformation of the auxiliary basis, which accelerates the computation of the vector-matrix-vector products considerably. Additionally, we exploit spatial and time-reversal symmetry to identify the nonvanishing exchange matrix elements in advance and to restrict the k summations for the nonlocal potential to an irreducible set of k points. Favorable convergence of the self-consistent-field cycle is achieved by a nested density-only and density-matrix iteration scheme. We discuss the convergence with respect to the parameters of our numerical scheme and show results for a variety of semiconductors and insulators, including oxide materials, where the PBE0 hybrid functional improves the band gaps and the description of localized states in comparison with the PBE functional. Furthermore, we find that in contrast to conventional local exchange-correlation functionals ferromagnetic EuO is correctly predicted to be a semiconductor.Comment: 15 pages, 6 figures, 2 table

Cell-type-specific epigenetic marking of the IL2 gene at a distal cis-regulatory region in competent, nontranscribing T-cells

T-cells retain cell-type-specific programming for IL-2 inducibility through many rounds of division without being stimulated to transcribe the locus. To understand the layering of controls needed to poise this gene heritably for activation, we have used chromatin immunoprecipitation to map histone modifications across the murine IL2 locus, from −10.2 through +0.25 kb, in induction-competent and incompetent cells. In highly inducible EL4 T-lineage cells, stimulation with PMA/A23187 induced strong acetylation of histone H3 and H4, in parallel with transcriptional activation, from −4.6 through +0.25 kb. However, dimethylation of histone H3/K4 was already fully elevated across the same restricted domain before stimulation, with little change after stimulation. RNA polymerase II binding, in contrast, was only found at the known promoter region after stimulation. Similar patterns of histone modifications were seen also in normal IL-2-inducible T-lineage cells. However, neither acetylated histone H3, H4 nor dimethylated histone H3/K4 marking was detected, with or without stimulation, in expression-incompetent cells (NIH/3T3 or Scid.adh). These results identify a discrete new domain of IL2 regulatory sequence marked by dimethylated histone H3/K4 in expression-permissive T-cells even when they are not transcribing IL2, setting boundaries for histone H3 and H4 acetylation when the IL2 gene is transcriptionally activated

S-wave bottom tetraquarks

The relativistic four-quark equations are found in the framework of coupled-channel formalism. The dynamical mixing of the meson-meson states with the four-quark states is considered. The four-quark amplitudes of the tetraquarks, including $u$, $d$, $s$ and bottom quarks, are constructed. The poles of these amplitudes determine the masses and widths of $S$-wave bottom tetraquarks.Comment: 8 pages, late

High-Velocity Estimates and Inverse Scattering for Quantum N-Body Systems with Stark Effect

In an N-body quantum system with a constant electric field, by inverse scattering, we uniquely reconstruct pair potentials, belonging to the optimal class of short-range potentials and long-range potentials, from the high-velocity limit of the Dollard scattering operator. We give a reconstruction formula with an error term.Comment: In this published version we have added remarks and we have edited the pape

Polar surface engineering in ultra-thin MgO(111)/Ag(111) -- possibility of metal-insulator transition and magnetism

A recent report [Kiguchi {\it et al.}, Phys. Rev. B {\bf 68}, 115402 (2003)] that the (111) surface of 5 MgO layers grown epitaxially on Ag(111) becomes metallic to reduce the electric dipole moment raises a question of what will happen when we have fewer MgO layers. Here we have revealed, first experimentally with electron energy-loss spectroscopy, that MgO(111) remains metallic even when one-layer thick, and theoretically with the density functional theory that the metallization should depend on the nature of the substrate. We further show, with a spin-density functional calculation, that a ferromagnetic instability may be expected for thicker films.Comment: 5 pages, 7 figure

Curie-like paramagnetism due to incomplete Zhang-Rice singlet formation in La2-xSrxCuO4

In an effort to elucidate the origin of the Curie-like paramagnetism that is generic for heavily-overdoped cuprates, we have performed high transverse-field muon spin rotation (TF-muSR) measurements of La2-xSrxCuO4 single crystals over the Sr content range 0.145 < x < 0.33. We show that the x-dependence of the previously observed field-induced broadening of the internal magnetic field distribution above the superconducting transition temperature Tc reflects the presence of two distinct contributions. One of these becomes less pronounced with increasing x and is attributed to diminishing antiferromagnetic correlations. The other grows with increasing x, but decreases above x ~ 0.30, and is associated with the Curie-like term in the bulk magnetic susceptibility. In contrast to the Curie-like term, however, this second contribution to the TF-muSR line width extends back into the underdoped regime. Our findings imply a coexistence of antiferromagnetically correlated and paramagnetic moments, with the latter becoming dominant beyond x ~ 0.185. This suggests that the doped holes do not neutralize all Cu spins via the formation of Zhang-Rice singlets. Moreover, the paramagnetic component of the TF-muSR line width is explained by holes progressively entering the Cu 3d_{x^2-y^2} orbital with doping.Comment: 8 pages, 7 figure