Electronic and magnetic structure of a possible iron based superconductor BaFe<Subscript>2</Subscript>Se<Subscript>3</Subscript>

We present results of LDA calculations (band structure, densities of states, Fermi surfaces) for possible iron based superconductor BaFe₂Se₃ (Ba123) in normal (paramagnetic) phase. Results are briefly compared with similar data on prototype BaFe₂As₂ and (K,Cs)Fe₂Se₂ superconductors. Without doping this system is anti-ferromagnetic with T _N^exp ∼ 250 K and rather complicated magnetic structure. Neutron diffraction experiments indicated the possibility of two possible spin structures (antiferromagnetically ordered “plaquettes” or “zigzags”), indistinguishable by neutron scattering. Using LSDA calculated exchange parameters we estimate Neel temperatures for both spin structures within the molecular field approximation and show τ₁ (plaquettes) spin configuration to be more favorable than τ₂ (zigzags).     

Electron transport and anisotropy of the upper critical magnetic field in Ba<Subscript>0.68</Subscript>K<Subscript>0.32</Subscript>Fe<Subscript>2</Subscript>As<Subscript>2</Subscript> single crystals

Early work on the iron-arsenide compounds supported the view, that a reduced dimensionality might be a necessary prerequisite for high-T _c superconductivity. Later, however, it was found that the zero-temperature upper critical magnetic field, H _c2(0), for the 122 iron pnictides is in fact rather isotropic. Here, we report measurements of the temperature dependence of the electrical resistivity, ρ(T), in Ba_0.5K_0.5Fe₂As₂ and Ba_0.68K_0.32Fe₂As₂ single crystals in zero magnetic field and in Ba_0.68K_0.32Fe₂As₂ in static and pulsed magnetic fields up to 60 T. We find that the resistivity of both compounds in zero field is well described by an exponential term due to inter-sheet umklapp electron-phonon scattering between light electrons around the M point to heavy hole sheets at the Γ point in reciprocal space. From our data, we construct an H-T phase diagram for the inter-plane (H | c) and in-plane (H | ab) directions for Ba_0.68K_0.32Fe₂As₂. Contrary to published data for 122 underdoped FeAs compounds, we find that H _c2(T) is in fact anisotropic in optimally doped samples down to low temperatures. The anisotropy parameter, γ = H _c2 ^ab /H _c2 ^c , is about 2.2 at T _c . For both field orientations we find a concave curvature of the H _c2 lines with decreasing anisotropy and saturation towards lower temperature. Taking into account Pauli spin paramagnetism, we perfectly can describe H _c2 and its anisotropy.     

Physical properties,crystal and magnetic structure of layered Fe<Subscript>1.11</Subscript>Te<Subscript>1-</Subscript><Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Se<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> superconductors

The physical and structural properties of Fe_1.11Te and Fe_1.11Te_0.5Se_0.5 have been investigated by means of X-ray and neutron diffraction as well as physical property measurements. For the Fe_1.11Te compound, the structure distortion from a tetragonal to monoclinic phase takes place at 64 K accompanied with the onset of antiferromagnetic order upon cooling. The magnetic structure of the monoclinic phase was confirmed to be of antiferromagnetic configuration with a propagation vector k = (1/2, 0, 1/2) based on Rietveld refinement of neutron powder diffraction data. The structural/magnetic transitions are also clearly visible in magnetic, electronic and thermodynamic measurements. For superconducting Fe_1.11Te_0.5Se_0.5 compound, the superconducting transition with T _c = 13.4 K is observed in the resistivity and ac susceptibility measurements. The upper critical field H _c2 is obtained by measuring the resistivity under different magnetic fields. The Kim’s critical state model is adopted to analyze the temperature dependence of the ac susceptibility and the intergranular critical current density is calculated as a function of both field amplitude and temperature. Neutron diffraction results show that Fe_1.11Te_0.5Se_0.5 crystalizes in tetragonal structure at 300 K as in the parent compound Fe_1.11Te and no structural distortion is detected upon cooling to 2 K. However an anisotropic thermal expansion anomaly is observed around 100 K.     

Observation of multiple superconducting gaps in the infrared reflectivity spectra of Ba(Fe<Subscript>0.9</Subscript>Co<Subscript>0.1</Subscript>)<Subscript>2</Subscript>As<Subscript>2</Subscript>

The results of infrared reflectivity measurements for the iron-based high-temperature superconductor Ba(Fe_0.9Co_0.1)₂As₂ are reported. The reflectivity is found to be close to unity at frequencies ω lower than 2Δ/h (2Δ is the superconducting gap and h is Planck’s constant). This is evidence for the s ^+/− or s ^+/+ symmetry of the superconducting order parameter in the studied compound. The infrared reflectivity spectra of Ba(Fe_0.9Co_0.1)₂As₂ manifest opening of several superconducting gaps at temperatures lower than critical T _c .     

Normal-state electrical resistivity and superconducting magnetic penetration depth in Eu<Subscript>0.5</Subscript>K<Subscript>0.5</Subscript>Fe<Subscript>2</Subscript>As<Subscript>2</Subscript> polycrystals

We report measurements of the temperature dependence of the electrical resistivity, ρ(T), and magnetic pen-etration depth, λ(T), for polycrystalline samples of Eu_0.5K_0.5Fe₂As₂ with T _c = 31 K. ρ(T) follows a linear temperature dependence above T _c and bends over to a weaker temperature dependence around 150 K. The magnetic penetration depth, determined by radio frequency technique displays an unusual minimum around 4 K which is associated with short-range ordering of localized Eu³⁺ moments. The article is published in the original.     

Electronic structure of novel multiple-band superconductor SrPt<Subscript>2</Subscript>As<Subscript>2</Subscript>

The electronic structure of the recently discovered superconductor SrPt₂As₂ with T _c = 5.2 K has been calculated in the local-density approximation. Despite its chemical composition and crystal structure are somehow similar to FeAs-based high-temperature superconductors, the electronic structure of SrPt₂As₂ is very much different. The crystal structure is orthorhombic (or tetragonal if idealized) and has layered nature with alternating PtAs₄ and AsPt₄ tetrahedra slabs sandwiched with Sr ions. The Fermi level is crossed by Pt-5d states with rather strong admixture of As-4p states. Fermi surface of SrPt₂As₂ is essentially three-dimensional, with complicated sheets corresponding to multiple bands. We compare SrPt₂As₂ with 1111 and 122 representatives of FeAs-class of superconductors, as well as with isovalent (Ba,Sr)Ni₂As₂ superconductors. Brief discussion of superconductivity in SrPt₂As₂ is also presented.     

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.     

Dielectric and polar order behaviors of BaTiO<Subscript>3</Subscript>-Bi(Mg<Subscript>1/2</Subscript>Ti<Subscript>1/2</Subscript>)O<Subscript>3</Subscript> ceramics

New perovskite solid solution ceramics of (1−x)BaTiO₃-xBi(Mg_1/2Ti_1/2)O₃ ((1−x)BT-xBMT, x≤0.09) were synthesized by the solid-state reaction technique. X-ray diffraction studies have revealed a stable single perovskite structure for all samples. Dielectric measurements were carried out at different frequencies and temperatures. The polarization evolutions with temperatures were measured to investigate the ferroelectric properties. All the compositions show features of ferroelectrics with diffuse phase transition, though the temperature T _m of their dielectric constant maximum ε _m is frequency dependent. The dielectric constant peak ε(T) of (1−x)BT-xBMT ceramics become broad with increasing BMT content. During the temperature range of ε(T) peak summit, (1−x)BT-xBMT ceramics present quasi-linear dielectric phenomenon under high electric field with very high dielectric constant.     

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.     

Luminescence of CaGa<Subscript>2</Subscript>Se<Subscript>4</Subscript>:Eu crystals

We have studied photoluminescence and thermoluminescence (PL and TL) in CaGa₂Se₄:Eu crystals in the temperature range 77–400 K. We have established that broadband photoluminescence with maximum at 571 nm is due to intracenter transitions 4f⁶ 5d–4f⁷ (⁸S_7/2) of the Eu²⁺ ions. From the temperature dependence of the intensity (log I–10³/T), we determined the activation energy (E _a = 0.04 eV) for thermal quenching of photoluminescence. From the thermoluminescence spectra, we determined the trap depths: 0.31, 0.44, 0.53, 0.59 eV. The lifetime of the excited state 4f6 5d of the Eu²⁺ ions in the CaGa₂Se₄ crystal found from the luminescence decay kinetics is 3.8 μsec. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 76, No. 1, pp. 112–116, January–February, 2009.     

Reluctance of the YBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript>x</Subscript> oxygen-deficient ceramics

Influence of an external magnetic field on the reluctance of the YBa ₂ Cu ₃ O _x ceramics is investigated. A significant reluctance of the oxygen-deficient ceramics (with critical temperature T_c < 77 K) is established for a sample in the normal state at T < 160 K. It is demonstrated that after ceramics annealing that restores the oxygen content to a nearly optimum value, the magnetic field has essentially no effect on the sample reluctance at temperatures exceeding T_c. To explain the revealed mechanisms, a model involving ferromagnetic clusters effectively decreasing the free carrier density is used. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 68–71, April, 2007.     

Universal behavior of CePd<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Rh<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> ferromagnet at the quantum critical point

The heavy-fermion metal CePd_1−x Rh _x can be tuned from ferromagnetism at x = 0 to the nonmagnetic state at some critical concentration x _c . The non-Fermi liquid behavior (NFL) at x ≃ x _c is recognized by the power-law dependence of the specific heat C(T) given by the electronic contribution susceptibility X(T) and volume expansion coefficient α(T) at low temperatures: C/T ∝ X(T) ∝ α(T)/T∝ 1/ √T. We also demonstrate that the behavior of the normalized effective mass M _N ^* observed in CePd_1−x Rh _x at x ≃ 0.8 agrees with that of M _N ^* observed in paramagnetic CeRu₂Si₂ and conclude that these alloys exhibit the universal NFL thermodynamic behavior at their quantum critical points. We show that the NFL behavior of CePd_1−x Rh _x can be accounted for within the frameworks of the quasiparticle picture and fermion condensation quantum phase transition, while this alloy exhibits a universal thermodynamic NFL behavior that is independent of the characteristic features of the given alloy such as its lattice structure, magnetic ground state, dimension, etc. The text was submitted by the authors in English.     

Effect of Ba-substitution on the structure and properties of Pb<Subscript>0.8</Subscript>Ba<Subscript>0.2</Subscript>[(In<Subscript>1/2</Subscript>Nb<Subscript>1/2</Subscript>)<Subscript>1-x</Subscript>Ti<Subscript>x</Subscript>]O<Subscript>3</Subscript> ceramics

Ferroelectric ceramics with formula Pb_0.8Ba_0.2[(In_1/2Nb_1/2)_1-xTi_x]O₃ (PBINT) (x=0.0,0.1,0.2,0.3,0.4 and 0.5) were prepared via a two-step solid state reaction method. It was found that ceramics with compositions in the range of x=0.0∼0.3 showed a pseudo-cubic structure, whereas the ceramic with x=0.5 displayed a tetragonal structure. All compositions showed significant frequency dispersion in their dielectric properties. The remanent polarization P_r as well as the coercive field E_c, measured at room temperature, increases with the Ti content. The experimental results obtained in this system are summarized into a phase diagram, with the morphotropic phase boundary (MPB) located at x=0.4. Compared with the Pb[(In_1/2Nb_1/2)_1-xTi_x]O₃ solid solution system, incorporating Ba in the A-site leads to a significant decrease in the dielectric maximum temperature T_max, a suppression of the dielectric relaxation parameter γ, and a shift of the MPB composition to a higher Ti content. PACS 77.84.Dy; 77.80.Bh; 77.22.Ch     

Geometries and electronic structures of Ga<Subscript>2</Subscript>Se<Subscript>3</Subscript>, Ga<Subscript>3</Subscript>Se<Subscript>2</Subscript> and their anions. Theoretical insights

We hereby report a theoretical study on the equilibrium geometries, electronic structures and harmonic vibrational frequencies of Ga₂Se₃, Ga₃Se₂ and their anions. The ground and low-lying excited states of Ga₂Se₃⁻, Ga₂Se₃, Ga₃Se₂⁻ and Ga₃Se₂ are studied at the B3LYP and/or MP2 and CCSD(T) levels in conjunction with 6-311+G(d) and 6-311+G(2df) one particle basis sets. Ga₂Se₂⁻ adopts the C_2v kite geometry while Ga₂Se₃ has a ‘V’ geometry. Ga₃Se₂⁻ has a three-dimensional ‘D_3h ’ geometry and Ga₃Se₂ prefers the three-dimensional ‘C_2v ’ structure. Electron detachment energies from the ground electronic states of the anions to several neutral states are reported and discussed. At CCSD(T)//MP2 level, the adiabatic electron affinity (AEA) of Ga₂Se₃ is calculated to be 3.23 eV when using the 6-311+G(2df) basis set and that of Ga₃Se₂ is 2.77 eV with the 6-311+G(d) basis set. The findings of this research are analyzed and compared with gallium oxide and sulfide analogues.     

Effect of hydrostatic compression on the indium-impurity-induced superconducting transition in Pb<Subscript>0.3</Subscript>Sn<Subscript>0.7</Subscript>Te

This paper reports on a study of the low-temperature conductivity and parameters of the superconducting state, namely, the critical temperature T _c and the second critical magnetic field H_c2, in the (Pb_0.3Sn_0.7)_0.95In_0.05Te solid solution under hydrostatic pressure P ≤ 9 kbar at T = 4.2 K. The choice of this material has been motivated by the fact that, according to earlier observations, it undergoes a superconducting transition at T _c ∼ 2.3 K, i.e., close to the maximum value T _c ∼ 2.9 K found for the (Pb _z Sn_{1 − z} )_0.95In_0.05Te solid solutions with a lead content z ∼ 0.15–0.25. It has been demonstrated that an increase in the pressure to P ≤ 9 kbar leads to a bell-shaped dependence T _c (P). The observed dependences are assigned to the effect of hydrostatic compression on the band structure of the solid solution and indicate a shift in the position of the Fermi level E _F with increasing pressure within the impurity band of the In quasi-local states. In this case, E _F passes through a maximum in the density of impurity states at P = 3–5 kbar.     

Nonlinear properties and paramagnet-to-ferromagnet transition in Nd<Subscript>0.7</Subscript>Ba<Subscript>0.3</Subscript>MnO<Subscript>3</Subscript> single crystal with metallic ground state

We present the results from studying the magnetic properties (linear and nonlinear susceptibilities and the depolarization of polarized neutrons) of Nd_{1 − x} Ba _x MnO₃ manganite, x = 0.3, with Curie temperature T _C ≈ 140 K and dielectric-to-metal transition temperature T _DM ≈ 129 K. Its critical behavior corresponds to that of an isotropic 3-D ferromagnet at temperatures above T*≈ 144 K, but a strong nonlinear response in weak magnetic fields and depolarization are observed at temperatures below T*. It is shown that this nontraditional behavior is related to the generation of ferromagnetic clusters in the paramagnetic matrix that form a conducting percolative network at temperatures near T _DM.     

Pressure-induced metamagnetic transition in the Cd<Subscript>0.7</Subscript>Mn<Subscript>0.3</Subscript>GeAs<Subscript>2</Subscript> ferromagnetic semiconductor

The magnetic susceptibility χ/χ₀ and the longitudinal Δρ _zz /ρ₀ and transverse Δρ _xx /ρ₀ magnetoresistances have been measured as functions of the hydrostatic pressure P ≤ 7 GPa at room temperature in the high-temperature ferromagnetic semiconductor Cd_0.7Mn_0.3GeAs₂ with a chalcopyrite structure and the Curie temperature T _c = 355 K. A pressure-induced metamagnetic transition from the low-magnetization state to the high-magnetization state has been observed in Cd_0.7Mn_0.3GeAs₂ near the magnetic ordering temperature. This transition is accompanied by the hysteresis of the magnetic susceptibility and magnetoresistance.     

Polarons in axial transport in single-layer high-T<Subscript><Emphasis Type="Italic">c</Emphasis></Subscript> superconductors

The temperatureT dependencies ρ(T) of normal state electric resistivitiesρ _c (axial) andρ _ab (in plane) of single-layer high-T _c superconductors show common trends: AsT is raised, the resistivity first drops steeply before it starts rising αT above an apparent semiconductor-to-metal crossoverT _cross . To analyze ρ(T) we plottT/ρ againstT at various dopingsx for bothρ _c andρ _ab .T/ρ is inversely proportional to the traversal time across a potential barrier as an ionic particle drifts in an electric field. We findT/ρ in good agreement with theT dependence of the quantum rate of migrating particles: AsT is raised, a zero-point rate at the lowestT is extended to a nearly flat plateau before a thermally activated branch sets in. We also find evidence for the admixture of 1- & 2-phonon absorptions below the Arrhenius range. These features shape the semiconductor-like branch below T _cross . AboveT _cross a metallic-like branch sets in, its αT character deriving from the field coupling of the migrating particle. Our analysis suggests that metal physics may not suffice if ionic features play a role in transport. We attribute our conclusions to the drift of strong-coupling polarons along Cu−O bonds. These “bond polarons” originate from carrier scattering by double-well potentials associated with the bonds. A bond polaron dissociates to a free hole as it passes onto a neighboring O-O link.     

Conditions favoring the polar weak ferromagnetic state in BiFeO<Subscript>3</Subscript>-type multiferroics

The crystal structure and magnetic properties of Bi_{1 − x} A _x FeO_{3 − x/2} (A = Ca, Sr, Pb, Ba), Bi_{1 − x} A _x (Fe_{1 − x} Ti _x )O₃, and Bi_{1 − x} A _x (Fe_{1 − x/2}Nb _x/2)O₃ solid solutions have been studied. It is shown that the homogeneous polar weak ferromagnetic state occurs in the vicinity of a morphotropic phase boundary in the systems where dopant ions lead to the reduction of the unit cell volume in the polar phase. In the case of A = Ca, the non-polar phase also exhibits weak ferromagnetism and the spontaneous magnetizations in the polar and nonpolar phases differ only slightly.     

Paramagnetic-ferromagnetic and insulator-metal phase transitions in La<Subscript>0.88</Subscript>MnO<Subscript>2.95</Subscript>

We present the results a study of structure by neutron diffraction and data on the magnetic properties (linear and nonlinear (second and third order) susceptibilities) of polycrystalline La_0.88MnO_2.95. This compound exhibits an insulator-metal (IM) phase transition at T _IM ≈ 253 K (above the Curie temperature, T _C ≈ 244 K) and reveals colossal magnetoresistance. The crystal structure is found to be rhombohedral, and the space group is R3c. Analysis of magnetic properties shows that at T* ≈ 258 K > T _C , isolated paramagnetic clusters occur in the paramagnetic matrix; their concentration increases upon cooling. We observed no noticeable differences between the temperature evolution of the clustered state of this manganite with its insulator-metal transition and in the insulator La_0.88MnO_2.91. Possible scenarios of the paramagnet-ferromagnet and I-M transitions in a self-organized clustered structure are discussed.