Electronic structure of defective lithium cobaltites Li<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>CoO<Subscript>2</Subscript>

X-ray absorption, resonant X-ray emission, and X-ray photoelectron spectroscopical methods have been applied for the study of the electronic structure of defective lithium cobaltites Li _x CoO₂ (0.6≤x≤1.0). Resonant O K α X-ray emission spectra of LiCoO₂ showed localized excitonic states due to a dd transition between occupied and unoccupied Co 3d states. On the base of measurements of Co 3s X-ray photoelectron, Co 2p, and O 1s X-ray absorption spectra, it was established that in defective cobaltites the electronic holes are localized mainly in O 2p states. An evidence of phase separation in Li _x CoO₂ has been found. It was shown that the semiconductor-to-metal transition in Li _x CoO₂ (x<0.76) at about 160 K is not accompanied by changes in the Co 3d electronic configuration which remains 3d ⁶.     

Electronic structure,topological phase transitions and superconductivity in (K,Cs)<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Fe<Subscript>2</Subscript>Se<Subscript>2</Subscript>

We present LDA band structure of novel hole doped high temperature superconductors (T _c ∼ 30 K) K _x Fe₂Se₂ and Cs _x Fe₂Se₂ and compare it with previously studied electronic structure of isostructural FeAs superconductor BaFe₂As₂ (Ba122). We show that stoichiometric KFe₂Se₂ and CsFe₂Se₂ have rather different Fermi surfaces as compared with Ba122. However at about 60% of hole doping Fermi surfaces of novel materials closely resemble those of Ba122. In between these dopings we observe a number of topological Fermi surface transitions near the Γ point in the Brillouin zone. Superconducting transition temperature T _c of new systems is apparently governed by the value of the total density of states (DOS) at the Fermi level.     

X-ray spectra and specific features of the structure of lithium-sodium cobaltite Li<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Na<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>CoO<Subscript>2</Subscript>

The electronic structure and specific features of the structure of nonstoichiometric cobaltite Li _x Na _y CoO₂ (x = 0.42, y = 0.36) have been studied comprehensively. The calculated multiplet for the lowspin state of the Co³⁺ ion agrees with the experimental spectra. It has been established using X-ray absorption spectra measured in the total photoelectric effect yield and total fluorescence yield modes that the Li _x Na _y CoO₂ cobaltite is stoichiometric with respect to the alkali metal near its surface and is defective inside. It has been demonstrated that the charge compensation in the case of an alkali metal deficit in LixNayCoO₂ is due to holes in O 2p states.     

Electronic structure of thin film iron-tetracyanoethylene: Fe(TCNE)<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>

Thin film iron-tetracyanoethylene Fe(TCNE) _x , x∼2, as determined by photoelectron spectroscopy, was grown in situ under ultra-high vacuum conditions using a recently developed physical vapor deposition-based technique for fabrication of oxygen- and precursor-free organic-based molecular magnets. Photoelectron spectroscopy results show no spurious trace elements in the films, and the iron is of Fe²⁺ valency. The highest occupied molecular orbital of Fe(TCNE) _x is located at ∼1.7 eV vs. Fermi level and is derived mainly from the TCNE⁻ singly occupied molecular orbital according to photoelectron spectroscopy and resonant photoelectron spectroscopy results. The Fe(3d)-derived states appear at higher binding energy, ∼4.5 eV, which is in contrast to V(TCNE)₂ where the highest occupied molecular orbital is mainly derived from V(3d) states. Fitting ligand field multiplet and charge transfer multiplet calculations to the Fe L-edge near edge X-ray absorption fine structure spectrum yields a high-spin Fe²⁺ (3d⁶) configuration with a crystal field parameter 10Dq∼0.6 eV for the Fe(TCNE) _x system. We propose that the significantly weaker Fe-TCNE ligand interaction as compared to the room temperature magnet V(TCNE)₂ (10Dq∼2.3 eV) is a strongly contributing factor to the substantially lower magnetic ordering temperature (T _C ) seen for Fe(TCNE) _x -type magnets.     

Suppression of hole doping in fine-grained HTSC YBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> due to structural disordering

It was proven experimentally that the structural disordering inherent to fine-grained high-temper- ature YBa₂Cu₃O _y superconductors (with an average grain size of 〈D〉 < 2 μm) leads to a reduction of the level of hole doping and the creation of features inherent to the pseudogap state (antiferromagnetic correlations and the lowered density of states at the Fermi level) even in samples with optimum oxygen content y ≈ 6.92.     

Anisotropy of amorphous nanogranular composites CoNbTa-SiO<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript> and CoFeB-SiO<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>

A comparative investigation of the magnetic properties of amorphous nanogranular composites (Co₄₁Fe₃₉B₂₀) _x (SiO _n )_{100 − x} and (Co₈₆Nb₁₂Ta₂) _x (SiO _n )_{100 − x} has been performed in the subpercolation region at temperatures in the range 4.2–300 K. The thermomagnetic dependences in the range 4.2–300 K and the processes of magnetization reversal and remanent magnetization relaxation at liquid-helium temperatures have been studied. It has been established that the average anisotropy constants of amorphous nanograins are equal to 3.6–7.0 kJ/m³ for the (Co₄₁Fe₃₉B₂₀) _x (SiO _n )_{100 − x} composites and 5–8 kJ/m³ for the (Co₈₆Nb₁₂Ta₂) _x (SiO _n )_{100 − x} composites. The fundamental differences in the concentration dependences of the anisotropy constant K _eff and the coercive force H _C have been revealed for the two systems under investigation. It has been demonstrated that, as the concentration of the metal phase increases, the quantities K _eff and H _C increase for the (Co₈₆Nb₁₂Ta₂) _x (SiO _n )_{100 − x} composites and decrease for the (Co₄₁Fe₃₉B₂₀) _x (SiO _n )_{100 − x} composites.     

Beauty,charm, and <Emphasis Type="Italic">F</Emphasis><Subscript><Emphasis Type="Italic">L</Emphasis></Subscript> at HERA: New data vs. Early predictions

One of the well-known effects of the asymptotic freedom is splitting of the leading-log BFKL pomeron into a series of isolated poles in complex angular momentum plane. Following our earlier works we explore the phenomenological consequences of the emerging BFKL-Regge factorized expansion for the small-x charm (F ₂ ^c ) and beauty (F ₂ ^b ) structure functions of the proton. As we found earlier, the colordipole approach to the BFKL dynamics predicts uniquely decoupling of subleading hard BFKL exchanges from F ₂ ^c at moderately large Q ². We predicted precocious BFKL asymptotics of F ₂ ^c (x,Q ²) with intercept of the rightmost BFKL pole α _P(0) − 1 = Δ_P ≈ 0.4. High-energy open beauty photo- and electroproduction probes the vacuum exchange at much smaller distances and detects significant corrections to the BFKL asymptotics coming from the subleading vacuum poles. In view of the accumulation of the experimental data on small −x F ₂ ^c and F ₂ ^b we extended our early predictions to the kinematical domain covered by new HERA measurements. Our structure functions obtained in 1999 agree well with the determination of both F ₂ ^c and F ₂ ^b by the H1 published in 2006 but contradict very recent (2008, preliminary)H1 results on F ₂ ^b . We present also comparison of our early predictions for the longitudinal structure function F _L with recent H1 data (2008) taken at very low Bjorken x. We comment on the electromagnetic corrections to the Okun-Pomeranchuk theorem.     

Effects of <Emphasis Type="Italic">d</Emphasis>-wave pairing in <Emphasis Type="Italic">n</Emphasis>-type high-temperature superconductors with anisotropic impurity scattering

The temperature dependences of the resistivity of single-crystal films of the Nd_{2 − x} Ce _x CuO_{4 + δ} n-type superconductors with x = 0.14 (underdoped region) and x = 0.15 (optimal doping region) and different degrees of disorder δ have been investigated in various magnetic fields (B ‖ c, J ‖ ab) in the temperature range 0.4–300 K. It has been demonstrated that there are differences in the behavior of the dependences of the slope of the upper critical field $ (dB_{c2} /dT)_{T \to T_c } $ (dB_{c2} /dT)_{T \to T_c } on the disorder parameter for the underdoped samples (x = 0.14) and the samples with the optimal doping (x = 0.15). The study of the dependence of the slope of the upper critical field on the degree of disorder has made it possible to discriminate experimentally between the superconductors with the d pairing and anisotropic s pairing. It has been revealed that the relative stability of the n-type superconductor with the optimal doping with respect to disordering is possibly due to the strong anisotropy of impurity scattering with symmetry of the d type.     

Specific features of praseodymium-doping induced changes in the critical temperature and energy spectrum parameters of YBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> in the presence of calcium ions in the lattice

The results of the experimental study of the specific features of changes in the temperature and concentration dependences of the thermopower coefficient and the critical temperature in the Y_{0.85 − x} Ca_0.15Pr _x Ba₂Cu₃O _y system as the praseodymium content increases are presented. The results obtained have been analyzed based on the narrow band model, the energy spectrum and charge carrier system parameters have been determined, and their behavior with an increase in the doping level has been analyzed. It has been found that both superconducting properties and parameters of the normal state of Y_{0.85 − x} Ca_0.15Pr _x Ba₂Cu₃O _y vary differently in various doping ranges. Based on a comparison of the results obtained with the available data for the case of single doping of YBa₂Cu₃O _y with praseodymium, conclusions have been drawn regarding the mechanism of the energy spectrum modification in the studied compound. The Fermi-level pinning effect has been revealed in the region of a local peak of the density-of-states function, and the energy position of this peak has been determined. It has been shown that the consideration of the Fermi level dynamics caused by the specific features of the structure and transformation of the Y_{0.85 − x} Ca_0.15Pr _x Ba₂Cu₃O _y energy spectrum upon doping makes it possible to explain the observed dependence of the critical temperature on the praseodymium content.     

<Emphasis Type="Italic">Q</Emphasis><Superscript>2</Superscript> evolution of parton densities at smal-<Emphasis Type="Italic">x</Emphasis> values

In the leading twist approximation of the Wilson operator product expansion with “frozen” and analytic strong coupling constants we show that Bessel-inspired behavior of the structure function F ₂ at small x, obtained for a flat initial condition in the DGLAP evolution equations, leads to good agreement with the deep-inelastic scattering experimental data from HERA.     

Superconductivity at 36 K in gadolinium-arsenide oxides GdO<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>F<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>FeAs

In this paper we report the fabrication and superconducting properties of GdO_1−x F _x FeAs. It was found that when x is equal to 0.17, GdO_0.83F_0.17FeAs is a superconductor with the onset transition temperature T _c^on ≈ 36.6 K. Resistivity anomaly near 130 K was observed for all samples up to x = 0.17, and such a phenomenon is similar to that of LaO_1−x F _x FeAs. Hall coefficient indicates that GdO_1−x F _x FeAs is conducted by electron-like charge carriers. Recommended by Prof. Nie Yuxin, Executive Editor of Science in China Series G-Physics, Mechanics & Astronomy Supported by the National Natural Science Foundation of China (Grant Nos. 10221002/A0402 and 10774170/A0402), the National Basic Research Program of China (973 Program) (Grant Nos. 2006CB601000, 2006CB921107 and 2006CB921802), and the Chinese Academy of Sciences (ITSNEM)     

Analysis of the logarithmic slope of <Emphasis Type="Italic">F</Emphasis><Subscript>2</Subscript> from the Regge gluon density behavior at small <Emphasis Type="Italic">x</Emphasis>

We study the accuracy of the Regge behavior of the gluon distribution function for an approximate relation that is frequently used to extract the logarithmic slopes of the structure function from the gluon distribution at small x. We show that the Regge behavior analysis results are comparable with HERA data and are also better than other methods that expand the gluon density at distinct points of expansion. We also show that for Q ² = 22.4 GeV², the x dependence of the data is well described by gluon shadowing corrections to the GLR-MQ equation. The resulting analytic expression allows us to predict the logarithmic derivative ∂F ₂(x, Q ²)/∂lnQ ² and to compare the results with the H1 data and a QCD analysis fit with the MRST parameterization input.     

Large-scale potential fluctuations caused by SiO<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> compositional inhomogeneity

The short-range order in amorphous SiO _x (0 ≤ x ≤ 2) films has been studied by high-resolution X-ray photoelectron spectroscopy. Both the random bonding and random mixture models do not describe experimental photoelectron spectra of SiO _x (x ≤ 2). An intermediate model of the SiO _x structure has been proposed. The measured photoelectron spectra of the SiO _x (x ≤ 2) valence band indicate the presence of the silicon phase and silicon oxide.     

Charge density waves in partially dielectrized <Emphasis Type="Italic">d</Emphasis>-pairing superconductors

A self-consistent theory has been constructed for describing a superconductor with a d _x ²−y ² charge density wave caused by the appearance of a dielectric gap in antinodal sections of the two-dimensional Fermi surface. The theory explains some key features of high-temperature oxides. In particular, it has been shown that the observed large values of the ratio 2Δ(T = 0)/T _c are associated with the stronger suppression of the critical temperature T _c of the superconducting transition rather than the superconducting gap Δ at low temperatures T under the action of charge density waves. It has been predicted that there can exist two critical temperatures of the appearance and disappearance of the dielectric order parameter Σ(T) in a specific range of bare parameters of the model.     

Role of electronic correlations in the Fermi surface formation of Na<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>CoO<Subscript>2</Subscript>

Band structure of metallic sodium cobaltate Na _x CoO₂ (x = 0.33, 0.48, 0.61, 0.72) has been investigated by local density approximation + Hubbard U (LDA+U) method and within Gutzwiller approximation for the Co-t _2g manifold. Correlation effects being taken into account results in suppression of the e′ _g hole pockets at the Fermi surface in agreement with recent angle-resolved photoemission spectroscopy (ARPES) experiments. In the Gutzwiller approximation the bilayer splitting is significantly reduced due to the correlation effects. The formation of high spin (HS) state in Co d-shell was shown to be very improbable.     

Non-fermi liquid transport in <Emphasis Type="Italic">R</Emphasis>Co<Subscript>2</Subscript>-based alloys

Results on the experimentally investigated dependence of the electrical resistivity of quasibinary alloys R _x Y_1−x Co₂, where R stands for magnetic rare earth elements, on temperature (2–300 K), composition (x = 0–1), and magnetic field (0–15 T) are presented. Non-Fermi liquid behavior of electrical resistivity in a magnetic field was observed in paramagnetic Gd _x Y_1−x Co₂ alloys. The relative magneto-thermopower of these alloys exhibits diverging behavior with decreasing temperature, indicating anomalous temperature variation of the thermopower in the non-Fermi liquid regime.     

Nanoclusters in mixed crystals Hg<Subscript>2</Subscript><Emphasis Type="Italic">Hal</Emphasis><Subscript>2</Subscript>

The Raman spectra of mixed Hg₂(Br,I)₂ and Hg₂(Cl,Br)₂ crystals were investigated. The multimode behavior of optical vibrations induced by presence of three types of molecules (Hg₂ Hal′₂, Hg₂ Hal″₂ and Hg₂ Hal′Hal″) in the crystals was observed experimentally and is discussed theoretically. Phase transition effects such as soft modes, density of states, IR vibration branches, and anti- and ferroelectric nanoclusters induced by polar Hal′-Hg-Hg-Hal″ molecules and their immediate environment, were observed in the Raman spectra.     

Electron paramagnetic resonance of spin-variable metallomesogens [Fe<Emphasis Type="Italic">L</Emphasis><Subscript>2</Subscript>]<Emphasis Type="Italic">X</Emphasis> (<Emphasis Type="Italic">X</Emphasis> = PF<Subscript>6</Subscript>, SCN)

Significant differences in the manifestation of spin-crossover properties of the mesogen compounds [FeL ₂]X with oxysalicylidene-N′-ethyl-N-ethylenediamine ligands L and anions X = PF₆⁻ and SCH⁻ have been found by means of electron paramagnetic resonance. The electron paramagnetic resonance data and the quantum-chemical calculation within the density functional theory enables us to establish that the observed specific features are associated with the incorporation of the SCH⁻ ion into the first coordination sphere of the Fe(III) ion. The role of the transition of the material to the liquid-state phase in the formation of a low-dimensional (two-dimensional) structure with stronger intermolecular interactions has been revealed.     

Three-Qubit Entangled Embeddings of <Emphasis Type="Italic">CPT</Emphasis> and Dirac Groups within <Emphasis Type="Italic">E</Emphasis><Subscript>8</Subscript> Weyl Group

In quantum information context, the groups generated by Pauli spin matrices, and Dirac gamma matrices, are known as the single qubit Pauli group ℘, and two-qubit Pauli group ℘₂, respectively. It has been found (Socolovsky, Int. J. Theor. Phys. 43: 1941, 2004) that the CPT group of the Dirac equation is isomorphic to ℘. One introduces a two-qubit entangling orthogonal matrix S basically related to the CPT symmetry. With the aid of the two-qubit swap gate, the S matrix allows the generation of the three-qubit real Clifford group and, with the aid of the Toffoli gate, the Weyl group W(E ₈) is generated (Planat, Preprint , 2009). In this paper, one derives three-qubit entangling groups [(P)\tilde]\tilde{\mathcal{P}} and [(P)\tilde]₂\tilde{\mathcal{P}}_{2}, isomorphic to the CPT group ℘ and to the Dirac group ℘₂, that are embedded into W(E ₈). One discovers a new class of pure three-qubit quantum states with no-vanishing concurrence and three-tangle that we name CPT states. States of the GHZ and CPT families, and also chain-type states, encode the new representation of the Dirac group and its CPT subgroup.