Band structure and atomic sum rules for x-ray dichroism

Corrections to the atomic orbital sum rule for circular magnetic x-ray dichroism in solids are derived using orthonormal LMTOs as a single-particle basis for electron band states.Comment: 7 pages, no figure

Insights from ARPES for an undoped, four-layered, two-gap high-T_c superconductor

An undoped cuprate with apical fluorine and inner (i) and outer (o) CuO2-layers is a 60 K superconductor whose Fermi surface (FS) has large n- and p-doped sheets with the SC gap on the n-sheet twice that on the p -sheet (Y. Chen et al.). The Fermi surface is not reproduced by the LDA, but the screening must be substantially reduced due to electronic correlations, and oxygen in the o-layers must be allowed to dimple outwards. This charges the i-layers by 0.01|e|, causes an 0.4 eV Madelung-potential difference between the i and o -layers, quenches the i-o hopping, and localizes the n-sheets onto the i-layers, thus protecting their d-wave pairs from being broken by scattering on impurities in the BaF layers. The correlation-reduced screening strengthens the coupling to z-axis phonons.Comment: 4 pages, 3 figure

Multiplet ligand-field theory using Wannier orbitals

We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the infinite crystal, e.g. the transition metal 3d and oxygen 2p orbitals. The spatial extend of our 3d Wannier orbitals (orthonormalized Nth order muffin-tin orbitals) is close to that found for atomic Hartree-Fock orbitals. We define Ligand orbitals as those linear combinations of the O 2p Wannier orbitals which couple to the 3d orbitals for the chosen cluster. The use of ligand orbitals allows for a minimal Hilbert space in multiplet ligand-field theory calculations, thus reducing the computational costs substantially. The result is a fast and simple ab initio theory, which can provide useful information about local properties of correlated insulators. We compare results for NiO, MnO and SrTiO3 with x-ray absorption, inelastic x-ray scattering, and photoemission experiments. The multiplet ligand field theory parameters found by our ab initio method agree within ~10% to known experimental values

Investigating 16O with the 15N(p,{\alpha})12C reaction

The 16O nucleus was investigated through the 15N(p,{\alpha})12C reaction at excitation energies from Ex = 12 231 to 15 700 keV using proton beams from a 5 MeV Van de Graaff accelerator at beam energies of Ep = 331 to 3800 keV. Alpha decay from resonant states in 16O was strongly observed for ten known excited states in this region. The candidate 4-alpha cluster state at Ex = 15.1 MeV was investigated particularly intensely in order to understand its particle decay channels.Comment: Submitted for Proceedings of Fourth International Workshop on State of the Art in Nuclear Cluster Physics (SOTANCP4), held from May 13 - 18, 2018 in Galveston, TX, US

The Structure of Barium in the hcp Phase Under High Pressure

Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and generalized pseudopotential theory (GPT) with a NFE-TBB approach. In phase II the dramatic drop in c/a is an instability analogous to that in the group II metals but with the transfer of s to d electrons playing a crucial role in Ba. Meanwhile in phase V, the instability decrease a lot due to the core repulsion at very high pressure. PACS numbers: 62.50+p, 61.66Bi, 71.15.Ap, 71.15Hx, 71.15LaComment: 29 pages, 8 figure