LDA+DMFT computation of the electronic spectrum of NiO

The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within the local density approximation (LDA) is expressed in Wannier functions basis, with only the five anti-bonding bands with mainly Ni 3d character taken into account. Complementing it by local Coulomb interactions one arrives at a material-specific many-body Hamiltonian which is solved by DMFT together with quantum Monte-Carlo (QMC) simulations. The large insulating gap in NiO is found to be a result of the strong electronic correlations in the paramagnetic state. In the vicinity of the gap region, the shape of the electronic spectrum calculated in this way is in good agreement with the experimental x-ray-photoemission and bremsstrahlung-isochromat-spectroscopy results of Sawatzky and Allen. The value of the local magnetic moment computed in the paramagnetic phase (PM) agrees well with that measured in the antiferromagnetic (AFM) phase. Our results for the electronic spectrum and the local magnetic moment in the PM phase are in accordance with the experimental finding that AFM long-range order has no significant influence on the electronic structure of NiO.Comment: 15 pages, 6 figures, 1 table; published versio

Soliton-dynamical approach to a noisy Ginzburg-Landau model

We present a dynamical description and analysis of non-equilibrium transitions in the noisy Ginzburg-Landau equation based on a canonical phase space formulation. The transition pathways are characterized by nucleation and subsequent propagation of domain walls or solitons. We also evaluate the Arrhenius factor in terms of an associated action and find good agreement with recent numerical optimization studies.Comment: 4 pages (revtex4), 3 figures (eps

Light emission from silicon with tin-containing nanocrystals

Tin-containing nanocrystals, embedded in silicon, have been fabricated by growing an epitaxial layer of Si_{1-x-y}Sn_{x}C_{y}, where x = 1.6 % and y = 0.04 %, followed by annealing at various temperatures ranging from 650 to 900 degrees C. The nanocrystal density and average diameters are determined by scanning transmission-electron microscopy to ~ 10^{17} cm^{-3} and ~ 5 nm, respectively. Photoluminescence spectroscopy demonstrates that the light emission is very pronounced for samples annealed at 725 degrees C, and Rutherford back-scattering spectrometry shows that the nanocrystals are predominantly in the diamond-structured phase at this particular annealing temperature. The origin of the light emission is discussed.Comment: 5 pages, 3 figures, submitted to AIP Advance

Transverse Momentum Spectra in Au+Au and d+Au Collisions at sNN\sqrt{s_{NN}}=200 GeV and the Pseudorapidity Dependence of High pT_T Suppression

We present spectra of charged hadrons from Au+Au and d+Au collisions at $\sqrt{s_{NN}}=200$ GeV measured with the BRAHMS experiment at RHIC. The spectra for different collision centralities are compared to spectra from ${\rm p}+\bar{{\rm p}}$ collisions at the same energy scaled by the number of binary collisions. The resulting ratios (nuclear modification factors) for central Au+Au collisions at $\eta=0$ and $\eta=2.2$ evidence a strong suppression in the high $p_{T}$ region ($>$2 GeV/c). In contrast, the d+Au nuclear modification factor (at $\eta=0$) exhibits an enhancement of the high $p_T$ yields. These measurements indicate a high energy loss of the high $p_T$ particles in the medium created in the central Au+Au collisions. The lack of suppression in d+Au collisions makes it unlikely that initial state effects can explain the suppression in the central Au+Au collisions.Comment: 4 pages, 4 figures, submitted to Phys. Rev. Let

Domain wall propagation and nucleation in a metastable two-level system

We present a dynamical description and analysis of non-equilibrium transitions in the noisy one-dimensional Ginzburg-Landau equation for an extensive system based on a weak noise canonical phase space formulation of the Freidlin-Wentzel or Martin-Siggia-Rose methods. We derive propagating nonlinear domain wall or soliton solutions of the resulting canonical field equations with superimposed diffusive modes. The transition pathways are characterized by the nucleations and subsequent propagation of domain walls. We discuss the general switching scenario in terms of a dilute gas of propagating domain walls and evaluate the Arrhenius factor in terms of the associated action. We find excellent agreement with recent numerical optimization studies.Comment: 28 pages, 16 figures, revtex styl

The Cerium volume collapse: Results from the LDA+DMFT approach

The merger of density-functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio calculation of Ce including the inherent 4f electronic correlations. We solve the DMFT equations by the quantum Monte Carlo (QMC) technique and calculate the Ce energy, spectrum, and double occupancy as a function of volume. At low temperatures, the correlation energy exhibits an anomalous region of negative curvature which drives the system towards a thermodynamic instability, i.e., the $\gamma$-to-$\alpha$ volume collapse, consistent with experiment. The connection of the energetic with the spectral evolution shows that the physical origin of the energy anomaly and, thus, the volume collapse is the appearance of a quasiparticle resonance in the 4f-spectrum which is accompanied by a rapid growth in the double occupancy.Comment: 4 pages, 3 figure

Unquenched large orbital magnetic moment in NiO

Magnetic properties of NiO are investigated by incorporating the spin-orbit interaction in the LSDA+U scheme. It is found that the large part of orbital moment remains unquenched in NiO. The orbital moment contributes about mu_L = 0.29 mu_B to the total magnetic moment of M = 1.93 mu_B, as leads to the orbital-to-spin angular momentum ratio of L/S = 0.36. The theoretical values are in good agreement with recent magnetic X-ray scattering measurements.Comment: 4 pages, 2 figure

Modification of the standard model for the lanthanides

We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy between theory and experiment concerning the ground state properties. Within the picture suggested, part of the upper Hubbard $f$-band is occupied due to conduction band-$f$-mixing interaction (that is renormalized due to correlations) and this contributes to the cohesive energy of the crystal. The lower Hubbard band has zero width and describes fermionic excitations in the shell of localized $f$-s. Fully self-consistent calculations (with respect to both charge density and many-electron population numbers of the $f$-shell) of the equilibrium volume $V_0$ and the bulk modulus of selected lanthanides have been performed and a good agreement is obtained.Comment: 1 fi

Charge and Orbital Ordering and Spin State Transition Driven by Structural Distortion in YBaCo_2O_5

We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site Coulomb interaction. Co^{2+} and Co^{3+} ions are found to be in the high spin (HS) and intermediate spin (IS) state, respectively. It is considered that the tetragonal to orthorhombic structural transition is responsible for the ordering phenomena and the spin states of Co ions. The large contribution of the orbital moment to the total magnetic moment indicates that the spin-orbit coupling is also important in YBaCo_2O_5.Comment: 4 pages including 4 figures, Submitted to Phys. Rev. Let

Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation

The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental observation. In metallic TiO and VO, conduction bands originated from metal 3d states become narrower. Then the partial densities of transition metal e_g and t_2g states show an enhanced dip between the two. The effects of static screening and dynamical correlation are discussed in detail in comparison with the results of the Hartree-Fock approximation and the static Coulomb hole plus screened exchange approximation. The d-d Coulomb interaction is shown to be very much reduced by on-site and off-site d-electron screening in TiO and VO. The dielectric function and the energy loss spectrum are also presented and discussed in detail.Comment: 10 pages, 5 figure