Consistent LDA’ + DMFT—an unambiguous way to avoid double counting problem: NiO test

We present a consistent way of treating a double counting problem unavoidably arising within the LDA + DMFT combined approach to realistic calculations of electronic structure of strongly correlated systems. The main obstacle here is the absence of systematic (e.g., diagrammatic) way to express LDA (local density approximation) contribution to exchange correlation energy appearing in the density functional theory. It is not clear then, which part of interaction entering DMFT (dynamical mean-field theory) is already taken into account through LDA calculations. Because of that, up to now there is no accepted unique expression for the double counting correction in LDA + DMFT. To avoid this problem we propose here the consistent LDA’ + DMFT approach, where LDA exchange correlation contribution is explicitly excluded for correlated states (bands) during self-consistent band structure calculations. What is left out of Coulomb interaction for those strongly correlated states (bands) is its non-local part, which is not included in DMFT, and the local Hartreelike contribution. Then the double counting correction is uniquely reduced to the local Hartree contribution. Correlations for strongly correlated states are then directly accounted for via the standard DMFT. We further test the consistent LDA’ + DMFT scheme and compare it with conventional LDA + DMFT calculating the electronic structure of NiO. Opposite to the conventional LDA + DMFT our consistent LDA’ + DMFT approach unambiguously produces the insulating band structure in agreement with experiments.     

Consistent LDA’ + DMFT approach to the electronic structure of transition metal oxides: Charge transfer insulators and correlated metals

We discuss the recently proposed LDA’ + DMFT approach providing a consistent parameter-free treatment of the so-called double counting problem arising within the LDA + DMFT hybrid computational method for realistic strongly correlated materials. In this approach, the local exchange-correlation portion of the electron-electron interaction is excluded from self-consistent LDA calculations for strongly correlated electronic shells, e.g., d-states of transition metal compounds. Then, the corresponding double-counting term in the LDA’ + DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit, FLL) form of the Hubbard model interaction term. We present the results of extensive LDA’ + DMFT calculations of densities of states, spectral densities, and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in the paramagnetic phase: charge transfer insulators (MnO, CoO, and NiO) and strongly correlated metals (SrVO₃ and Sr₂RuO₄). It is shown that for NiO and CoO systems, the LDA’ + DMFT approach qualitatively improves the conventional LDA + DMFT results with the FLL type of double counting, where CoO and NiO were obtained to be metals. Our calculations also include transition-metal 4s-states located near the Fermi level, missed in previous LDA + DMFT studies of these monoxides. General agreement with optical and the X-ray experiments is obtained. For strongly correlated metals, the LDA’ + DMFT results agree well with the earlier LDA + DMFT calculations and existing experiments. However, in general, LDA’ + DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen-state positions compared to the conventional LDA + DMFT method.     

Electronic structure calculations using dynamical mean field theory

The calculation of the electronic properties of materials is an important task of solid-state theory, albeit particularly difficult if electronic correlations are strong, e.g., in transition metals, their oxides and in f-electron systems. The standard approach to material calculations, the density functional theory in its local density approximation (LDA), incorporates electronic correlations only very rudimentarily and fails if the correlations are strong. Encouraged by the success of dynamical mean field theory (DMFT) in dealing with strongly correlated model Hamiltonians, physicists from the bandstructure and the many-body communities have joined forces and developed a combined LDA + DMFT method recently. Depending on the strength of electronic correlations, this new approach yields a weakly correlated metal as in the LDA, a strongly correlated metal or a Mott insulator. This approach is widely regarded as a breakthrough for electronic structure calculations of strongly correlated materials. We review this LDA + DMFT method and also discuss alternative approaches to employ DMFT in electronic structure calculations, e.g., by replacing the LDA part with the so-called GW approximation. Different methods to solve the DMFT equations are introduced with a focus on those that are suitable for realistic calculations with many orbitals. An overview of the successful application of LDA + DMFT to a wide variety of materials, ranging from Pu and Ce, to Fe and Ni, to numerous transition metal oxides, is given.     

Measurement of the K0 charge radius and a CP-violating asymmetry and a search for CP-violating E1 direct photon emission in the rare decay KL--> pi+ pi- e+ e-

Using the complete KTeV data set of 5,241 candidate K(L)--> pi(+) pi(-) e(+) e(-) decays (including an estimated background of 204 +/- 14 events), we have measured the coupling g(CR)= 0.163 +/- 0.0149(stat) +/- 0.023(syst) of the CP conserving charge radius process and from it determined a K(0) charge radius of = [-0.077 +/- 0.007(stat) +/- 0.011(syst)]fm(2). We have determined a first experimental upper limit of 0.04 (90% C.L.) /g(e1)/ / /g(M1)/ of the couplings for the E1 and M1 direct photon emission processes. We also report the measurement of /g(M1)/ including a vector form factor /g(M1)/(1 + (a(1)/a(2))/((M(2)(p)-(M(2)(k))= 2M(K)E(gamma*)), where vector /g(M1)/= 1.11+/- 0.12(stat) +/- 0.08(syst) and a(1)/a(2) = [-0.744 +/- 0.027(stat) +/- 0.032(syst)] GeV(2)/c(2). Finally, a CP-violating asymmetry of [13.6 +/- 1.4(stat) +/- 1.5(syst)]% in the CP and T odd angle phi between the decay planes of the e(+) e(-) and pi(+) pi(-) pairs in the K(L) center of mass is reported.     

Pseudogap behavior in Bi<Subscript>2</Subscript>Ca<Subscript>2</Subscript>SrCu<Subscript>2</Subscript>O<Subscript>8</Subscript>: Results of the generalized dynamical mean-field approach

Pseudogap phenomena are observed for the normal underdoped phase of different high-T _c cuprates. Among others, the Bi₂Sr₂CaCu₂O_{8 − δ} (Bi2212) compound is one of the most studied experimentally. To describe the pseudogap regime in Bi2212, we use a novel generalized ab initio LDA + DMFT + Σ_k hybrid scheme. This scheme is based on the strategy of one of the most powerful computational tools for real correlated materials: the local density approximation (LDA) + dynamical mean-field theory (DMFT). Conventional LDA + DMFT equations are here supplied with an additional (momentum-dependent) self-energy Σ_k in the spirit of our recently proposed DMFT + Σ_k approach taking into account pseudogap fluctuations. In the present model, Σ_k describes nonlocal correlations induced by short-range collective Heisenberg-like antiferromagnetic spin fluctuations. The effective single-impurity problem of the DMFT is solved by the numerical renormalization group (NRG) method. Material-specific model parameters for the effective x ² − y ² orbital of Cu-3d shell of the Bi2212 compound, e.g., the values of intra-and interlayer hopping integrals between different Cu sites, the local Coulomb interaction U, and the pseudogap potential Δ were obtained within the LDA and LDA + DMFT schemes. Here, we report on the theoretical LDA + DMFT + Σ_k quasiparticle band dispersion and damping, Fermi surface renormalization, momentum anisotropy of (quasi)static scattering, densities of states, spectral densities, and angular-resolved photoemission (ARPES) spectra, taking into account pseudogap and bilayer splitting effects for normal (slightly) underdoped Bi2212 (δ = 0.15). We show that LDA + DMFT + Σ_k successfully describes strong (pseudogap) scattering close to Brillouin zone boundaries. Our calculated LDA + DMFT + Σ_k Fermi surfaces and ARPES spectra in the presence of pseudogap fluctuations are almost insensitive to the bilayer splitting strength. However, our LDA-calculated value of bilayer splitting is rather small to describe the experimentally observed peak-dip-hump structure. The results obtained are in good semiquantitative agreement with various recent ARPES experiments. The article was submitted by the authors in English.     

Mott-hubbard metal-insulator transition in paramagnetic V2O3: an LDA+DMFT(QMC) study

The electronic properties of paramagnetic V2O3 are investigated by the computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses quantum Monte Carlo simulations (QMC) to solve the effective Anderson impurity model of DMFT. Starting with the crystal structure of metallic V2O3 and insulating (V0.962Cr0.038)2O3 we find a Mott-Hubbard transition at a Coulomb interaction U approximately 5 eV. The calculated spectrum is in very good agreement with experiment. Furthermore, the orbital occupation and the spin state S = 1 determined by us agree with recent polarization dependent x-ray-absorption experiments.     

Observation of Y(2175) in J/psi --> etaphif0 (980)

The decays of J/psi --> etaphif(0)(980)[eta --> gammagamma, phi --> K(+) K(-), f(0)(980) --> pi(+)pi(-)] are analyzed using a sample of 5.8 x 10(7) J/psi events collected with the BESII detector at the Beijing Electron-Positron Collider. A structure at around 2.18 GeV/c(2) with about 5 sigma significance is observed in the phif(0)(980) invariant mass spectrum. A fit with a Breit-Wigner function gives the peak mass and width of m = 2.186+/-0.010(stat)+/-0.006(syst) GeV/c(2) and Gamma = 0.065+/-0.023(stat)+/-0.017(syst) GeV/c(2), respectively, which are consistent with those of Y(2175), observed by the BABAR Collaboration in the initial-state radiation process e(+)e(-) --> gamma(ISR) phif(0)(980). The production branching ratio is determined to be Br(J/psi --> etaY(2175))Br(Y(2175)- -> phif(0)(980))Br(f(0)(980) --> pi(+)pi(-)) = [3.23+/-0.75(stat)+/-0.73(syst)] x 10(-4), assuming that the Y(2175) is a 1(--) state.     

Crystalline ground states for classical particles

Pair interactions whose Fourier transform is non-negative and vanishes above a wave number K(0) are shown to give rise to periodic and aperiodic infinite volume ground state configurations (GSCs) in any dimension d. A typical three-dimensional example is an interaction of asymptotic form cosK(0)r/r(4). The result is obtained for densities rho > or = rho(d), where rho(1) = K(0)/2(pi), rho(2) = (sq.rt(3)/8)(K(0)/pi)(2), and rho(3) = (1/8sq.rt(2)) x (K(0)/pi)(3). At rho(d) there is a unique periodic GSC which is the uniform chain, the triangular lattice, and the bcc lattice for d = 1,2,3, respectively. For rho > rho(d), the GSC is nonunique and the degeneracy is continuous: Any periodic configuration of density rho with all reciprocal lattice vectors not smaller than K(0), and any union of such configurations, is a GSC. The fcc lattice is a GSC only for rho > or = (1/6 sq.rt(3)) x (K(0)/pi)(3).     

Quantum superconductor-metal transition in a proximity array

A theory of the zero-temperature superconductor-metal transition is developed for an array of superconductive islands (of size d) coupled via a disordered two-dimensional conductor with the dimensionless conductance g = Planck's over 2 pi/e(2)R(square)>1. At T = 0 the macroscopically superconductive state of the array with lattice spacing b>d is destroyed at g相似文献   

Observation of B+-->a1+(1260)K0 and B0-->a1-(1260)K+

We present branching fraction measurements of the decays B(+)-->a(1)(+)(1260)K(0) and B(0)-->a(1)(-)(1260)K(+) with a(1)(+/-)(1260)-->pi(-/+)pi(+/-)pi(+/-). The data sample corresponds to 383 x 10(6) BB pairs produced in e(+)e(-) annihilation through the Upsilon(4S) resonance. We measure the products of the branching fractions B(B(+)-->a(1)(+)(1260)K(0)B(a(1)(+)(1260)-->pi(-)pi(+)pi(+))=(17.4+/-2.5+/-2.2) x 10(-6) and B(B(0)-->a(1)(-)(1260)K(+)B(a(1)(-)(1260)-->pi(+)pi(-)pi(-)) = (8.2+/-1.5+/-1.2) x 10(-6). We also measure the charge asymmetries A(ch)(B(+)-->a(1)(+)(1260)K(0) = 0.12+/-0.11+/-0.02 and A(ch)(B(0)-->a(1)(-)(1260)K+) = -0.16+/-0.12+/-0.01. The first uncertainty quoted is statistical and the second is systematic.     

LDA’+DMFT investigation of electronic structure of K1 − x Fe2 − y Se2 superconductor

We investigate electronic structure of the new iron chalcogenide high temperature superconductor K_1?x Fe_2?y Se₂ (hole doped case with x = 0.24, y = 0.28) in the normal phase using the novel LDA’+DMFT computational approach. We show that this iron chalcogenide is more correlated in a sense of bandwidth renormalization (energy scale compression by factor about 5 in the interval ±1.5 eV), than typical iron pnictides (compression factor about 2), though the Coulomb interaction strength is almost the same in both families. Our results for spectral densities are in general agreement with recent ARPES data on this system. It is found that all Fe-3d(t _2g ) bands crossing the Fermi level have equal renormalization, in contrast to some previous interpretations. Electronic states at the Fermi level are of predominantly xy symmetry. Also we show that LDA’+DMFT results are in better agreement with experimental spectral function maps, than the results of conventional LDA+DMFT. Finally we make predictions for photoemission spectra lineshape for K_0.76Fe_1.72Se₂.     

Collective mode in a superconductor with mixed-symmetry order parameter components

We consider a superconducting state with mixed-symmetry order parameter components, e.g., d+is or d+id(') with d(') = d(xy). We argue for the existence of a new orbital magnetization mode which corresponds to oscillations of relative phase straight phi between two components around an equilibrium value of straight phi = pi / 2. It is similar to the "clapping" mode in superfluid 3He-A. We estimate the frequency of this mode omega(0)(B,T) depending on the field and temperature for the specific case of magnetic field induced d(') = d(xy) state. This mode is tunable with a magnetic field with omega(0)(B,T) approximately BDelta(0), where Delta(0) is the magnitude of the d-wave order parameter. We also estimate the velocity s(B,T) of this mode.     

Measurement of the time-dependent CP-violating asymmetry in B(0)-->K(0)(S)pi(0)gamma decays

We present a new measurement of CP-violation parameters in B(0)-->K(0)(S)pi(0)gamma decay based on a sample of 275 x 10(6) BB pairs collected at the Gamma(4S) resonance with the Belle detector at the KEKB energy-asymmetric e(+)e(-) collider. One of the B mesons is fully reconstructed in the B(0)-->K(0)(S)pi(0)gamma decay. The flavor of the accompanying B meson is identified from its decay products. CP-violation parameters are obtained from the asymmetry in the distribution of the proper time intervals between the two B decays. We obtain SK(0)(S)(pi(0)gamma) = -0.58(+0.46)(-0.38)(stat) +/- 0.11(syst) and AK(0)(S)(pi(0)gamma) = +0.03 +/- 0.34(stat) +/- 0.11(syst), for the K(0)(S)pi(0) invariant mass covering the full range up to 1.8 GeV/c2. We also measure the CP-violation parameters for the case B(0)-->K(*0)(-->K(0)(S)pi(0))gamma and obtain S(K(*0)gamma) = -0.79(+0.63)(-0.50)(stat) +/- 0.10(syst) for A(K(*0)gamma) fixed at 0.     

Measurement of the branching fraction and CP asymmetry in B+ --> rho+pi0

We report a measurement of the branching fraction for the decay B+ --> rho(+) pi(0) based on a 140 fb(-1) data sample collected with the Belle detector at the KEKB asymmetric e(+)e(-) collider. We measure the branching fraction B(B(+) --> rho(+)pi(0)) = (13.2 +/- 2.3(stat)(+1.4)(-1.9)(syst)) x 10(-6), and the CP-violating asymmetry A(CP)(B-/+ -->rho(-/+)pi(0))=0.06 +/- 0.17(stat)(+0.04)(-0.05)(syst).     

First measurement of form factors of the decay Xi(0) --> Sigma(+)e(-)nu macro(e)

We present the first measurement of the form factor ratios g(1)/f(1) (direct axial vector to vector), g(2)/f(1) (second class current), and f(2)/f(1) (weak magnetism) for the decay Xi(0)-->Sigma(+)e(-)nu macro(e) using the KTeV (E799) beam line and detector at Fermilab. From the Sigma(+) polarization measured with the decay Sigma(+)-->p pi(0) and the e(-)-nu; correlation, we measure g(1)/f(1) to be 1.32+/-(0.21)(0.17)(stat)+/-0.05(syst), assuming the SU(3)(f) (flavor) values for g(2)/f(1) and f(2)/f(1). Our results are all consistent with exact SU(3)(f) symmetry.     

Calculation of photoemission spectra of the doped Mott insulator using LDA+DMFT(QMC)

The spectral properties of La_1–xSr_xTiO₃, a doped Mott insulator with strong Coulomb correlations, are calculated with the ab initio computational scheme LDA+DMFT(QMC). It starts from the non-interacting electronic band structure as calculated by the local density approximation (LDA), and introduces the missing correlations by the dynamical mean-field theory (DMFT), using numerically exact quantum Monte-Carlo (QMC) techniques to solve the resulting self-consistent multi-band single-impurity problem. The results of the LDA+DMFT(QMC) approach for the photoemission spectra of La_1–xSr_xTiO₃ are in good agreement with experiment and represent a considerable qualitative and quantitative improvement on standard LDA calculations. Received 20 May 2000 and Received in final form 27 July 2000     

Observation of B --> K(+/-) pi(0) and B --> (K)0 pi(0), and evidence for B --> pi(+)pi(-)

We have studied charmless hadronic decays of B mesons into two-body final states with kaons and pions and observe three new processes with the following branching fractions: beta(B-->pi(+)pi(-)) = (4.3(+1. 6)(-1.4)+/-0.5)x10(-6), beta(B-->K(0)pi(0)) = (14.6(+5.9+2.4)(-5.1-3. 3))x10(-6), and beta(B-->K(+)/-pi(0)) = (11.6(+3.0+1.4)(-2.7-1.3))x10(-6). We also update our previous measurements for the decays B-->K(+)/-pi(-/+) and B+/--->K(0)pi(+/-).     

多金属氧酸盐α-Na7H[GaW9Fe3(H2O)3O37]·16H2O合成和光谱

合成了α Na7H[GaW9Fe3 (H2 O) 3 O3 7]·16H2 O(简写为α GaW9Fe3 ,以下类同 )通过红外、紫外、元素分析、光电子能谱、极谱等手段进行了表征 ,并对该配合物的红外、紫外、元素分析、光电子能谱进行分析。配合物的红外光谱都出现了Keggin杂多阴离子所具有的νas(W—Oa—W ) ,νas(W—Ob—W ) ,νas(W—Oc—W) 和νas(W—Od—W ) 四种基本特征振动峰 ,表明所合成配合物也具有Keggin结构。所合成的配合物的紫外光谱都在2 10和 2 6 8nm附近有两个荷移跃迁带 ,分别对应于Od—W的 pπ dπ 荷移跃迁和Ob/Oc的 pπ dπ 荷移跃迁。Ob/Oc 的 pπ dπ荷移跃迁为特征吸收峰。GaW9和GaW9Fe3 都有一个 4电子还原波 ,且E1/ 2 比GaW9更负 ,因此所合成的配合物GaW9Fe3 为α体。GaW9Fe3 室温的磁矩比有效磁矩纯自旋值 6 0 3× 10 -2 3 A·m2 低 ,这暗示了杂多阴离子的三金属簇中 3个铁原子间存在反铁磁性自旋交换作用。对M ssbauer谱进行了分析 ,铁与桥氧之间形成了d pπ键 ,铁的d轨道与桥氧的 p轨道发生了重叠 ,p ,d电子之间产生了反磁性交换。因此M ssbauer谱是研究配合物磁性的有效手段。对该配合物的红外、紫外、光电子能谱、M ssbauer谱进行分析。为深入研究磁性与配合物结构的关系 ,为进一步研究其作为功能材     

Evidence for an exotic S= -2, Q= -2 baryon resonance in proton-proton collisions at the CERN SPS

Results of resonance searches in the Xi(-)pi(-), Xi(-)pi(+), Xi;(+)pi(-), and Xi;(+)pi(+) invariant mass spectra in proton-proton collisions at sqrt[s]=17.2 GeV are presented. Evidence is shown for the existence of a narrow Xi(-)pi(-) baryon resonance with mass of 1.862+/-0.002 GeV/c(2) and width below the detector resolution of about 0.018 GeV/c(2). The significance is estimated to be above 4.2sigma. This state is a candidate for the hypothetical exotic Xi(--)(3/2) baryon with S=-2, I=3 / 2, and a quark content of (dsdsū). At the same mass, a peak is observed in the Xi(-)pi(+) spectrum which is a candidate for the Xi(0)(3/2) member of this isospin quartet with a quark content of (dsus[-]d). The corresponding antibaryon spectra also show enhancements at the same invariant mass.     

Exotic meson decay to omegapi0pi-

A partial-wave analysis of the mesons from the reaction pi(-)p --> pi(+)pi(-)pi(-)pi(0)pi(0)p has been performed. The data show b(1)pi decay of the spin-exotic states pi(1)(1600) and pi(1)(2000). Three isovector 2(-+) states were seen in the omegarho(-) decay channel. In addition to the well known pi(2)(1670), signals were also observed for pi(2)(1880) and pi(2)(1970).