Electronic Structure of New LiFeAs High-Tc Superconductor

We present results of it ab initio LDA calculations of electronic structure of "next generation" layered ironpnictide High-Tc superconductor LiFeAs (Tc=18K). Obtained electronic structure of LiFeAs is very similar to recently studied ReOFeAs (Re=La,Ce,Pr,Nd,Sm) and AFe2As2 (A=Ba,Sr) compounds. Namely close to the Fermi level its electronic properties are also determined ma inly by Fe 3d-orbitals of FeAs4 two-dimensional layers. Band dispersions of LiFeAs are very similar to the LaOFeAs and BaFe2As2 systems as well as the shape of the Fe-3d density o f states and Fermi surface.Comment: 4 pages, 5 figures; Electronic structure improved with respect to new experimental crystal structure dat

Approximation of corner polyhedra with families of intersection cuts

We study the problem of approximating the corner polyhedron using intersection cuts derived from families of lattice-free sets in $\mathbb{R}^n$. In particular, we look at the problem of characterizing families that approximate the corner polyhedron up to a constant factor, which depends only on $n$ and not the data or dimension of the corner polyhedron. The literature already contains several results in this direction. In this paper, we use the maximum number of facets of lattice-free sets in a family as a measure of its complexity and precisely characterize the level of complexity of a family required for constant factor approximations. As one of the main results, we show that, for each natural number $n$, a corner polyhedron with $n$ basic integer variables and an arbitrary number of continuous non-basic variables is approximated up to a constant factor by intersection cuts from lattice-free sets with at most $i$ facets if $i> 2^{n-1}$ and that no such approximation is possible if $i \leq 2^{n-1}$. When the approximation factor is allowed to depend on the denominator of the fractional vertex of the linear relaxation of the corner polyhedron, we show that the threshold is $i > n$ versus $i \leq n$. The tools introduced for proving such results are of independent interest for studying intersection cuts

First-principles dynamical CPA to finite-temperature magnetism of transition metals

We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in transition metals and compounds. The theory takes into account the single-site dynamical charge and spin fluctuations using the functional integral technique as well as an effective medium. Numerical results for Fe, Co, and Ni show that the theory explains quantitatively the high-temperature properties such as the effective Bohr magneton numbers and the excitation spectra in the paramagnetic state, and describes the Curie temperatures semiquantitatively.Comment: ICM'09 Proceeding

Quantized Rotation of Atoms From Photons with Orbital Angular Momentum

We demonstrate the coherent transfer of the orbital angular momentum of a photon to an atom in quantized units of hbar, using a 2-photon stimulated Raman process with Laguerre-Gaussian beams to generate an atomic vortex state in a Bose-Einstein condensate of sodium atoms. We show that the process is coherent by creating superpositions of different vortex states, where the relative phase between the states is determined by the relative phases of the optical fields. Furthermore, we create vortices of charge 2 by transferring to each atom the orbital angular momentum of two photons.Comment: New version, 4 pages and 3 figures, accepted for publication in Physical Review Letter

Electronic structure and effects of dynamical electron correlation in ferromagnetic bcc-Fe, fcc-Ni and antiferromagnetic NiO

LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of transition metal, and to antiferromagnetic NiO as an example of transition metal oxide. In Fe and Ni, the width of occupied 3d bands is narrower than those in LDA and Ni 6eV satellite appears. In NiO, the resultant electronic structure is of charge-transfer insulator type and the band gap is 4.3eV. These results are in good agreement with the experimental XPS. The configuration mixing and dynamical correlation effects play a crucial role in these results

Spin-dependent Transparency of Ferromagnet/Superconductor Interfaces

Because the physical interpretation of the spin-polarization of a ferromagnet determined by point-contact Andreev reflection (PCAR) is non-trivial, we have carried out parameter-free calculations of PCAR spectra based upon a scattering-theory formulation of Andreev reflection generalized to spin-polarized systems and a tight-binding linear muffin tin orbital method for calculating the corresponding scattering matrices. PCAR is found to measure the spin-dependent interface transparency rather than the bulk polarization of the ferromagnet which is strongly overestimated by free electron model fitting.Comment: 4 pages, 1figure. submitte

Electronic Structure, Local Moments and Transport in Fe_2VAl

Local spin density approximation calculations are used to elucidate electronic and magnetic properties of Heusler structure Fe_2VAl. The compound is found to be a low carrier density semimetal. The Fermi surface has small hole pockets derived from a triply degenerate Fe derived state at Gamma compensated by an V derived electron pocket at the X point. The ideal compound is found to be stable against ferromagnetism. Fe impurities on V sites, however, behave as local moments. Because of the separation of the hole and electron pockets the RKKY interaction between such local moments should be rapidly oscillating on the scale of its decay, leading to the likelihood of spin-glass behavior for moderate concentrations of Fe on V sites. These features are discussed in relation to experimental observations of an unusual insulating state in this compound.Comment: 16 pages, RevTeX, 5 figure