The effective Hamiltonian for copper oxides

The concentration dependence of the exchange integral for the subsystem of spin moments of copper ions J(h) = J ? J ₁ × h ? J ₂ × h ² has been calculated for the Emery model within the effective Hamiltonian obtained with due regard to intersite interactions and oxygen configurations with different numbers of holes. It is shown that allowance for the oxygen single-hole states occurring upon doping leads to additional contributions to J(h), whose intensities depend on the intersite correlations of the nearest environment of exchange-coupled copper ions.     

Ion-pair states of I<Subscript>2</Subscript>, Br<Subscript>2</Subscript>, IBr,and ICl

The experimentally determined energies and rotational constants of the vibrational levels v = 0–20 of the Ion-Pair states Ω = 0⁺, Ω = 1 of the I₂, Br₂, IBr, and ICl molecules are modeled. The model used includes three diabatic states, which correlate to X⁺(3P, 1D) + Y^～(1S₀). These states are coupled by the spin-orbit interaction, which is assumed to be independent of the internuclear distance. For IBr and ICl, as well as for the ungerade states of I₂ and Br₂, satisfactory results are obtained. The model is less applicable to the gerade states of I₂ and Br₂, which is possibly results from the retainment of the asymptotic J _A J _B coupling of the angular momenta at equilibrium internuclear distances.     

Quark-antiquark composite systems: The Bethe-Salpeter equation in the spectral-integration technique

The Bethe-Salpeter equations for the quark-antiquark composite systems, q\(\bar q\), are written in terms of spectral integrals. For the q\(\bar q\) mesons characterized by the mass M, spin J, and radial quantum number n, the equations are presented for the following (n, M²) trajectories: π _J , η _J , a _J , f _J , ρ _J , ω _J , h _J , and b _J .     

Proximity effect of a superconductor on an antiferromagnetic metal

There should be two contributions to the pair breaking energy in an antiferromagnetic metal. The first, already discussed byde Gennes andSarma, is due to disorder on the magnetic sites. The second is a temperature dependent contribution from electron magnon scattering. This term is calculated for the temperature rangeT _N(J/μ)²?T?T _N and found to be of orderT ²/T _N. (T _N = Néel temperature,μ = Fermi energy,J = exchange coupling between conduction electrons and magnetic ions.)     

Emergent nesting of the Fermi surface from local-moment description of iron-pnictide high-T<Subscript>c</Subscript> superconductors

We uncover the low-energy spectrum of a t-J model for electrons on a square lattice of spin-1 iron atoms with 3d _xz and 3d _yz orbital character by applying Schwinger-boson-slave-fermion mean-field theory and by exact diagonalization of one hole roaming over a 4 × 4 × 2 lattice. Hopping matrix elements are set to produce hole bands centered at zero two-dimensional (2D) momentum in the free-electron limit. Holes can propagate coherently in the t-J model below a threshold Hund coupling when long-range antiferromagnetic order across the d + = 3d _{(x + iy)z} and d ? = 3d _{(x ? iy)z} orbitals is established by magnetic frustration that is off-diagonal in the orbital indices. This leads to two hole-pocket Fermi surfaces centered at zero 2D momentum. Proximity to a commensurate spin-density wave (cSDW) that exists above the threshold Hund coupling results in emergent Fermi surface pockets about cSDW momenta at a quantum critical point (QCP). This motivates the introduction of a new Gutzwiller wavefunction for a cSDW metal state. Study of the spin-fluctuation spectrum at cSDW momenta indicates that the dispersion of the nested band of one-particle states that emerges is electron-type. Increasing Hund coupling past the QCP can push the hole-pocket Fermi surfaces centered at zero 2D momentum below the Fermi energy level, in agreement with recent determinations of the electronic structure of mono-layer iron-selenide superconductors.     

Studies of characteristic flash X-ray lines

Level crossings obeying the selection ruleΔm=2 have been detected in the 6² P _3/2-state of both Rb⁸⁵ and Rb⁸⁷. Using the measured crossing points, the ratios of the hyperfinestructure constants to theg _J -factor are determined from a calculation for intermediate magnetic fields. The ratios areA ₈₅/g _J =6.119 (3) Mc/s,B ₈₅/g _J =6.14 (2) Mc/s,A ₈₇/g _J =20.70 (3) Mc/s,B ₈₇/g _J =2.93 (5) Mc/s. From the zero field level crossing of Rb⁸⁷ the lifetimeτ=1.14 (6) · 10^?7sec of the 6²P_3/2-state is obtained. Level crossing signals have also been observed in the presence of noble gas admixtures.     

Saturation spectra of low lying states of Nitrogen: reconciling experiment with theory

The hyperfine constants of the levels 2p ² \((^{3}\)P)3s ⁴P _J , 2p ² \((^3\)P)3p ⁴P\(^o_J\) and 2p ² \((^3\)P)3p ⁴D\(^o_J\), deduced by Jennerich et al. [Eur. Phys. J. D 40, 81 (2006)] from the observed hyperfine structures of the transitions 2p ² \((^3\)P)3s ⁴P _J \(\rightarrow\) 2p ² \((^3\)P)3p ⁴P\(^o_{J'}\) and 2p ² \((^3\)P)3s ⁴P _J \(\rightarrow\) 2p ² \((^3\)P)3p ⁴D\(^o_{J'}\) recorded by saturation spectroscopy in the near-infrared,strongly disagree with the ab initio values of Jönsson et al. [J. Phys. B: At. Mol.Opt. Phys. 43, 115006 (2010)].We propose a new interpretation of the recorded weak spectral lines. If the latter are indeed reinterpreted as crossover signals, a new set of experimental hyperfine constants is deduced, in very good agreement with the ab initio predictions.     

Nonradiative <Emphasis Type="Italic">S-T</Emphasis> intersystem crossing in α and β chlorine derivatives of naphthalene

The rate constants K _ST ^s of nonradiative S ₁ ? T ₁ ^s transitions to triplet sublevels s in molecules of chlorine derivatives of naphthalene (1,4-dichloro- and monosubstituted α-chloro- and β-chloronaphthalene) have been calculated within the model of vibronically induced spin-orbit (VISO) couplings. The contribution of the spin-orbit couplings in Cl atoms and carbon framework of the molecule to VISO couplings is determined. A dependence of the heavy-atom effect on the constant K _ST ^s in relation to the type of sublevel T ^s and α and β positions of chlorine in the molecule is established and explained.     

QCD sum rules for the coupling constants <Emphasis Type="Italic">g</Emphasis><Subscript><Emphasis Type="Italic">KYN</Emphasis></Subscript> and <Emphasis Type="Italic">g</Emphasis><Subscript>KYΞ</Subscript>

New relations between Borel QCD sum rules for the strong couplings of baryons to kaons are derived. It is shown that, on the basis of the sum rules for the coupling constants g _πΣΣ and g _πΣΛ, the corresponding sum rules can be directly obtained for the coupling constants g _KYN and g _KYΞ, Y = Σ,Λ. The values of these coupling constants are calculated in the fiducial interval 1.0 ≤ M ² ≤ 1.4 GeV² at t = ?1.     

Accurate calculations on the 12 electronic states and 23 Ω states of the SiBr<Superscript>+</Superscript> cation: potential energy curves,spectroscopic parameters and spin-orbit coupling

The potential energy curves (PECs) of 23 Ω states generated from the 12 electronic states (X¹ Σ ⁺, 2¹ Σ ⁺, 1¹ Σ ^?, 1¹ Π, 2¹ Π, 1¹ Δ, 1³ Σ ⁺, 2³ Σ ⁺, 1³ Σ ^?, a³ Π, 2³ Π and 1³ Δ) are studied for the first time. All the states correlate to the first dissociation channel of the SiBr⁺ cation. Of these electronic states, the 2³ Σ ⁺ is the repulsive one without the spin-orbit coupling, whereas it becomes the bound one with the spin-orbit coupling added. On the one hand, without the spin-orbit coupling, the 1¹ Π, 2¹ Π and 2³ Π are the rather weakly bound states, and only the 1¹ Π state possesses the double well; on the other hand, with the spin-orbit coupling included, the a³ Π and 1¹ Π states possess the double well, and the 1³ Σ ⁺ and 1³ Σ ^? are the inverted states. The PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with the Davidson modification. Scalar relativistic correction is calculated by the third-order Douglas-Kroll Hamiltonian approximation with a cc-pVTZ-DK basis set. Core-valence correlation correction is included with a cc-pCVTZ basis set. The spin-orbit coupling is accounted for by the state interaction method with the Breit-Pauli Hamiltonian using the all-electron aug-cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The variation with internuclear separation of the spin-orbit coupling constant is discussed in brief. The spectroscopic parameters are evaluated for the 11 bound electronic states and the 23 bound Ω states, and are compared with available measurements. Excellent agreement has been found between the present results and the experimental data. It demonstrates that the spectroscopic parameters reported here can be expected to be reliably predicted ones. The Franck-Condon factors and radiative lifetimes of the transitions from the a³ Π _{0 +} and a³ Π ₁ states to the X¹ Σ ⁺ ₀₊ state are calculated for several low vibrational levels, and some brief discussion has been made.     

Intensity of singlet-triplet transitions in C<Subscript>60</Subscript> fullerene calculated on the basis of the time-dependent density functional theory and taking into account the quadratic response

The singlet-singlet and triplet-triplet absorption spectra of C₆₀ fullerene are calculated using the density functional method and taking into account the theory of linear and quadratic responses. The B3LYP density functional and the 6–31G and 3–21G atomic basis sets are used. The calculations are performed using the D_2h and D_5d symmetry groups, although the real symmetry of the ground state is described by the I _h symmetry group. The matrix elements of the operator of the spin-orbit coupling are calculated and the probabilities of some singlet-triplet transitions are estimated. Taking into account the data in the literature on vibronic interactions of vibrations of the t_1u, t_2u, g _u , and h _u symmetry species, the radiative lifetime of the 1³T_2g → 1¹A _g phosphorescence was estimated to be 45 s. The fact that this time proved to be considerably greater than the experimentally observed total lifetime of the triplet testifies to a fast nonradiative deactivation of the lowest triplet state of C₆₀ fullerene and agrees with a low phosphorescence intensity. The zero-field splitting of some triplets and the intensities of magnetic dipole transitions are discussed.     

Gauge invariance and spinon-dopon confinement in the t-J model: implications for Fermi surface reconstruction in the cuprates

We discuss the application of the two-band spin-dopon representation of the t-J model to address the issue of the Fermi surface reconstruction observed in the cuprates. We show that the electron no double occupancy (NDO) constraint plays a key role in this formulation. In particular, the auxiliary lattice spin and itinerant dopon degrees of freedom of the spin-dopon formulation of the t-J model are shown to be confined in the emergent U(1) gauge theory generated by the NDO constraint. This constraint is enforced by the requirement of an infinitely large spin-dopon coupling. As a result, the t-J model is equivalent to a Kondo-Heisenberg lattice model of itinerant dopons and localized lattice spins at infinite Kondo coupling at all dopings. We show that mean-field treatment of the large vs. small Fermi surface crossing in the cuprates which leaves out the NDO constraint, leads to inconsistencies and it is automatically excluded form the t-J model framework.     

Radiative deactivation of the lowest triplet state of dibenzo-<Emphasis Type="Italic">p</Emphasis>-dioxine

A theoretical evaluation of the dipole moments of vibronic transitions (which are governed by vibronic spin-orbit interactions) was carried out for dibenzo-p-dioxin molecules. On the basis of the comparison of the obtained results with the data on the distribution of line intensities in a fine-structure phosphorescence spectrum of dibenzo-p-dioxin at 4.2 K, it is inferred that radiative deactivation of the lowest triplet state T ₁ (ππ*) occurs from one of the triplet sublevels. For the molecules of dibenzo-p-dioxin and one of the isomers of tetrachlorodibenzo-p-dioxin, the effect of the form of vibrational modes and individual constants of the spin-orbit coupling in O and Cl atoms on vibronic spin-orbit interactions is discussed.     

Long-range spin correlations in a honeycomb spin model with a magnetic field

We consider the spin-1/2 model on the honeycomb lattice [A. Kitaev, Ann. Phys. 321, 2 (2006)] in the presence of a weak magnetic field h _α ? J. Such a perturbation treated in the lowest nonvanishing order over h _α leads [K.S. Tikhonov, M.V. Feigel’man, and A.Yu. Kitaev, Phys. Rev. Lett. 106, 067203 (2011)] to a powerlaw decay of irreducible spin correlations 《s ^z (t, r)s ^z (0, 0)》 ∝ h _z ² f(t, r), where f(t, r) ∝ [max(t, Jr)]^–4. We have studied the effects of the next order of perturbation in h _z and found an additional term of the order h _z ⁴ in the correlation function 《s ^z (t, r)s ^z (0, 0)》 which scales as h _z ⁴ cosγ/r ³ at Jt? r, where γ is the polar angle in the 2D plane. We demonstrate that such a contribution can be understood as a result of a perturbation of the effective Majorana Hamiltonian by the weak imaginary vector potential A _x ∝ i h _z ² .     

Bestimmung von Moleküleigenschaften des Tl205F19 aus kombinierten Stark-Zeeman-Effekt-Messungen mit der Molekularstrahlmethode

An electric Molecular-Beam-Resonance-Spectrometer has been used to measure simultanously the Zeeman- and Starkeffect splitting of the hyperfinestructure of TlF. Electric fourpole lenses served as focusing and refocusing fields of the spectrometer. A homogenous magnetic field (Zeeman-Field) was superimposed to the electric field (Stark-Field) in the transition region of the apparatus. The observedΔm _J =±1 -transitions were induced electrically. Completely resolved spectra of Tl²⁰⁵F¹⁹ in theJ=1 rotational, andυ=0 vibrational state have been measured. The obtained quantities are: The rotational magnetic momentμ _J of Tl²⁰⁵F¹⁹ in the stateJ=1,υ=0, and the difference of the magnetic shielding (σ _1,±1?σ _1,0) of both nuclei as well as the difference of the molecular susceptibility (ξ _1,±1?ξ _1,0) in the states (J, m _J)=(1,±1) and (J, m_J)=(1, 0). The sign of the rotational magnetic moment could be determined unambigously by the influence of offdiagonal matrix elements. The numerical values for Tl²⁰⁵F¹⁹ in the stateJ=1 andυ=0 are:μ _J =?29,153(21) · 10^?6 μ _Bohr (σ _1,±1?σ _1,0)^Tl=?0,002291 (33) (σ _1,±1?σ _1,0)^F=?0,000206(9) (ξ _1,±1-ξ _1,0)=+3,02(15) · 10^?30erg/Gauß² The quantities in brackets are root-mean-square deviations in units of the last digit. From these data and the known values for the spin-rotational interaction constants a number of expressions are derived which characterise the electronic charge distribution in the molecule.     

Spin-orbit interactions in heterocyclic analogues of fluorene

For carbazole, dibenzofuran, and dibenzothiophene—heterocyclic analogues of fluorene containing N-H, O, and S groups, respectively—the transition dipole moments P ₀₀ ⁱ for the transitions ³ B ₂→S ₀ and ³ A ₁→S ₀ from the sublevels i=z, y, x of the triplet electronic ππ* states, which are caused by intramolecular spin-orbit (SO) interactions, are calculated. The effect that the SO coupling between the S ₀ state and highest triplet states has on the calculation results is considered. The effects exerted on the value of P ₀₀ ⁱ by such specific features of the molecular structure as the position of a heteroatom on the symmetry axis, its valence, and different constants of SO coupling in heteroatoms are discussed. The reason for the weak influence of the quantity ?_HA on the rate constant of radiative deactivation of the lowest T state is ascertained.     

Effect of the orbital structure and symmetry of electronic states on nonradiative <Emphasis Type="Italic">S-T</Emphasis> intersystem crossing: Dibenzofuran

The nonradiative S-T intersystem crossing S ₁(ππ*) ? T ₁(ππ*) in dibenzofuran (DB(O)) molecules has been theoretically investigated within the model of vibronically induced spin-orbit (VISO) coupling of electronic states, where the vibronic perturbation takes into account all out-of-plane vibrational modes of a molecule. It is established that the S-T intersystem crossing S ₁(¹ A ₁) ? T ₁(³ B ₂) involves also the intermediate (T _m )T ₂(³ A ₁) and T ₃(³ B ₂) triplet states. The calculated rate constant K _ST = (4.5–4.7) × 10⁷s^?1 of the nonradiative transition is in agreement with the known experimental data. The manifestation of approximate (belonging to the D _2h group) symmetry of singlet and triplet molecular states in VISO couplings has been studied. An effect of the heavy (oxygen) atom of a DB(O) molecule on K _ST is established.     

Phase transitions in a two-dimensional antiferromagnetic Potts model on a triangular lattice with next-nearest neighbor interactions

Phase transitions (PTs) and frustrations in two-dimensional structures described by a three-vertex antiferromagnetic Potts model on a triangular lattice are investigated by the Monte Carlo method with regard to nearest and next-nearest neighbors with interaction constants J₁ and J₂, respectively. PTs in these models are analyzed for the ratio r = J₂/J₁ of next-nearest to nearest exchange interaction constants in the interval |r| = 0–1.0. On the basis of the analysis of the low-temperature entropy, the density of states function of the system, and the fourth-order Binder cumulants, it is shown that a Potts model with interaction constants J₁ < 0 and J₂ < 0 exhibits a first-order PT in the range of 0 ? r < 0.2, whereas, in the interval 0.2 ? r ? 1.0, frustrations arise in the system. At the same time, for J₁ > 0 and J₂ < 0, frustrations arise in the range 0.5 < |r| < 1.0, while, in the interval 0 ? |r| ? 1/3, the model exhibits a second-order PT.     

Universality in the partially anisotropic three-dimensional Ising lattice

Using transfer-matrix extended phenomenological renormalization-group methods, we study the critical properties of the spin-1/2 Ising model on a simple-cubic lattice with partly anisotropic coupling strengths \(\mathop J\limits^ \to = (J',J',J)\). The universality of both fundamental critical exponents y _t and y _h is confirmed. It is shown that the critical finite-size scaling amplitude ratios \(U = A_{\chi ^{(4)} } A_\kappa /A_\chi ^2 ,Y_1 = A_{\kappa ''} /A_\chi\), and \(Y_2 = A_{\kappa ^{(4)} } /A_{\chi ^{(4)} }\) are independent of the lattice anisotropy parameter Δ=J′/J. For the Y² invariant of the three-dimensional Ising universality class, we give the first quantitative estimate Y²≈2.013 (shape L×L×∞, periodic boundary conditions in both transverse directions).     

Electroweak tests with τ leptons at LEP

We report on two sensitive tests of lepton universality carried out by the 4 LEP experiments at the Z⁰ pole. From measurements of the τ polarization in e⁺ e^?→τ ⁺ τ ^?, the ratios of the vector and axial vector coupling constants of the electron and the tau lepton to the weak neutral current are obtained to beg _{v e} /g _{a e} =0.066±0.015 andg _{V τ} /g _{A τ} =0.070±0.009 respectively. From measurement of the τ lifetime and the τ leptonic branching ratios, the ratio of the coupling constants describing weak leptonic decays of the τ and the μ is measured to beG _τ /G _μ =0.996±0.008.