Band structure of new layered arsenides SrRu<Subscript>2</Subscript>As<Subscript>2</Subscript> and BaRu<Subscript>2</Subscript>As<Subscript>2</Subscript>

This paper reports on the results of the ab initio FLAPW-GGA band structure calculations for two new layered phases SrRu₂As₂ and BaRu₂As₂, which are isostructural and isoelectronic to the known tetragonal (Ca,Sr,Ba)Fe₂As₂ basis phases of the FeAs superconductor family. The energy bands, densities of states, topology of the Fermi surface, low-temperature electron specific heats, and molar Pauli paramagnetic susceptibilities of SrRu₂As₂ and BaRu₂As₂ are determined for the first time and discussed in comparison with those for BaFe₂As₂ and BaRh₂As₂.     

Impurity scattering effect in Pd-doped superconductor SrPt<Subscript>3</Subscript>P

We present a systematic study of the impurity scattering effect induced by Pd dopants in the superconductor SrPt₃P. Using a solid-state reaction method, we fabricated the Pd-doped superconductor Sr(Pt_1?x Pd _x )₃P.We found that the residual resistivity ρ ₀ increases quickly with Pd doping, whereas the residual resistance ratio (RRR) displays a dramatic reduction. In addition, both the nonlinear field-dependent behavior of the Hall resistivity ρ _xy and the strong temperature dependence of the Hall coefficient R _H at low temperature are suppressed by Pd doping. All the experimental results can be explained by an increase in scattering by impurities induced by doping. Our results suggest that the Pt position is very crucial to the carrier conduction in the present system.     

Electronic structure of prototype AFe<Subscript>2</Subscript>As<Subscript>2</Subscript> and ReOFeAs high-temperature superconductors: A comparison

We have performed ab initio LDA calculations of the electronic structure of newly discovered prototype high-temperature superconductors AFe₂As₂ (A = Ba, Sr) and compared it with the previously calculated electronic spectra of ReOFeAs (Re = La, Ce, Pr, Nd, Sm). In all cases, we obtain almost identical densities of states in a rather wide energy interval (up to 1 eV) around the Fermi level. Energy dispersions are also very similar and almost two dimensional in this energy interval, leading to the same basic (minimal) model of the electronic spectra, determined mainly by Fe d orbitals of the FeAs layers. The other constituents, such as A ions or rare-earth Re (or oxygen states) are more or less irrelevant for superconductivity. LDA Fermi surfaces for AFe₂As₂ are also very similar to that of ReOFeAs. This makes the more simple AFe₂As₂ a generic system to study the high-temperature superconductivity in FeAs-layered compounds. The text was submitted by the authors in English.     

Electronic structure of Ti-doped Sr<Subscript>4</Subscript>Sc<Subscript>2</Subscript>Fe<Subscript>2</Subscript>As<Subscript>2</Subscript>O<Subscript>6</Subscript> as a possible parent phase for the new FeAs superconductors

First principle FLAPW-GGA calculations have been performed with the purpose to understand the effect of Ti-doping on the electronic properties for the newly discovered tetragonal iron arsenide-oxide Sr₄Sc₂Fe₂As₂O₆ (abbreviated as FeAs42226) as the possible parent phase for the new FeAs superconductors. Our results show that the insertion of Ti into Sc sublattice of this five-component iron arsenide-oxide phase leads to the resolute change of electronic structure of FeAs42226. Namely, the insulating oxygen-containing [Sr₄Sc₂O₆] blocks in Ti-doped FeAs42226 became conducting, and this differs essentially from the known picture for all others FeAs superconductors where the conducting [Fe₂As₂] blocks are alternated with insulating blocks. Moreover in sharp contrast with FeAs-based superconductors with Fe 3d bands near the Fermi level, for Ti-doped FeAs42226 in this region the Ti 3d states are dominated, whereas the Fe 3d states are suppressed.     

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).     

Photoacoustic spectroscopy of thin films of As<Subscript>2</Subscript>S<Subscript>3</Subscript>, As<Subscript>2</Subscript>Se<Subscript>3</Subscript> and GeSe<Subscript>2</Subscript>

Photoacoustic spectroscopy (PAS) is one of the important branches of spectroscopy, which enables one to detect light-induced heat production following the absorption of pulsed radiation by the sample. As₂S₃, As₂Se₃ and GeSe₂ exhibit a wide variety of photo-induced phenomena that enable them to be used as optical imaging or storage medium and various electronic devices, including electro-optic information storage devices and optical mass memories. Therefore, accurate measurement of thermal properties of semiconducting films is necessary to study the memory density. The thermal conductivity of thin films of As₂S₃ (thickness 100 μm and 80 μm), As₂Se₃ (thickness 100 μm and 80 μm) and GeSe₂ (thickness 120 μm and 100 μm) has been measured using PAS technique. Our result shows that the thermal conductivity of thicker films is larger than the thinner films. This can be explained by the thermal resistance effect between the film and the surface of the substrate.      

Electronic structure of FeSi<Subscript>2</Subscript>

The electronic structure of volume and film iron disilicides with crystal structure of the type of α leboit and fluorite was calculated using the linearized augmented plane-wave formalism. Joint and local partial densities of electronic states, x-ray emission spectra in different series of all inequivalent atoms of these phases, and photoelectron spectra for different excitation energies were obtained. γ-FeSi₂ was found to be, unlike α-FeSi₂, an unstable phase in both the volume and film realizations. X-ray L _2,3 emission spectra of silicon in the iron group disilicides NiSi₂, CoSi₂, and FeSi₂ were compared. NiSi₂, CoSi₂, and α-FeSi₂ exhibit transformation of the maximum in the near-Fermi region of the Si L _2,3 spectra as one crosses over from a bulk to a film sample. This transformation is closely connected with phase stability and may serve as a criterion of thermodynamic stability of the iron-group transition-metal disilicides.     

Visualization of the magnetic flux structure in phosphorus-doped EuFe<Subscript>2</Subscript>As<Subscript>2</Subscript> single crystals

Magnetic flux structure on the surface of EuFe₂(As_1-x P _x )₂ single crystals with nearly optimal phosphorus doping levels x = 0.20 and x = 0.21 is studied by low-temperature magnetic force microscopy and decoration with ferromagnetic nanoparticles. The studies are performed in a broad temperature range. It is shown that the single crystal with x = 0.21 in the temperature range between the critical temperatures T _SC= 22 K and T _C = (18 ± 0.3) K of the superconducting and ferromagnetic phase transitions, respectively, has the vortex structure of a frozen magnetic flux, typical for type-II superconductors. The magnetic domain structure is observed in the superconducting state below T _C. The nature of this structure is discussed.     

High-pressure neutron diffraction study of BaFe<Subscript>2</Subscript>As<Subscript>2</Subscript>

The crystal structure of BaFe₂As₂ was studied by high-pressure neutron powder diffraction in the pressure range from ambient to 6.5 GPa as well as in the temperature range from 12 K to 293 K at 4.4 GPa and no pressure or temperature induced phase changes were observed. The compression mechanism of BaFe₂As₂ was found to be anisotropic as the a- and c-axes are reduced by 2.49 and 3.66%, respectively at 6.5 GPa. Within the FeAs layers the Fe-As and Fe-Fe bonds decrease by 2.49 and 3.66%, respectively. The Ba-As distance decreases by 3.70% while the As-As inter-atomic distance along the c-axis exhibits a complex pressure dependence. The bulk modulus B ₀ and its pressure derivative B ₀' were determined to be B ₀ = 59(2) GPa and B ₀' = 6.1(7) at ambient temperature.     

Electronic structures of doped BaFe<Subscript>2</Subscript>As<Subscript>2</Subscript> materials: virtual crystal approximation versus super-cell approach

Using virtual crystal approximation and super-cell methods for doping, a detailedcomparative study of electronic structures of various doped BaFe₂As₂ materials by first principlessimulations is presented. Electronic structures remain unaltered for both the methods incase of passive site doping but in case of active site doping, the electronic structurefor virtual crystal approximation method differ from that of the super-cell methodspecially in the higher doping concentrations. For example, both of these methods giverise to a similar density of states and band structures in case of hole doping (replacingK in place of Ba) and isovalent P doping on As site. But in case of electron doped (Co inplace of Fe) systems with higher doping concentration, electronic structures calculatedusing virtual crystal approximation approach deviates from that of the super-cell method.On the other hand, in case of low isovalent Ru doping at the Fe site implemented byvirtual crystal approximation, one acquires an extra shift in the chemical potential incomparison to that for the super-cell method. This shift may be utilized to predict thecorrect electronic structure as well as the calculated Fermi surfaces within virtualcrystal approximation. But for higher Ru (that has different electronic configuration thanFe) doping concentration, simple shifting of chemical potential fails, the calculatedelectronic structure via virtual crystal approximation approach is very different fromthat by the super-cell formalism.     

Charge dynamics of the spin-density-wave state in BaFe<Subscript>2</Subscript>As<Subscript>2</Subscript>

We report on a thorough optical investigation of BaFe₂As₂ over a broad spectral range and as a function of temperature, focusing our attention on its spin-density-wave (SDW) phase transition at T_SDW = 135 K. While BaFe₂As₂ remains metallic at all temperatures, we observe a depletion in the far infrared energy interval of the optical conductivity below T_SDW, ascribed to the formation of a pseudogap-like feature in the excitation spectrum. This is accompanied by the narrowing of the Drude term consistent with the dc transport results and suggestive of suppression of scattering channels in the SDW state. About 20% of the spectral weight in the far infrared energy interval is affected by the SDW phase transition.     

Band structure of (Sr<Subscript>3</Subscript>Sc<Subscript>2</Subscript>O<Subscript>5</Subscript>)Fe<Subscript>2</Subscript>As<Subscript>2</Subscript> as a possible basis phase of new FeAs superconductors

The results of the ab initio FLAPW-GGA computations of the band structure of the recently synthesized layered tetragonal (space group I4/mmm) arsenide (Sr₃Sc₂O₅)Fe₂As₂ as a possible basis phase of a new group of FeAs superconductors are presented. For (Sr₃Sc₂O₅)Fe₂As₂, the energy bands, electron state density distributions, Fermi surface topology, low-temperature electron specific heat, molar Pauli paramagnetic susceptibility, and effective atomic charges have been determined. These results are discussed compared to similar data for the layered tetragonal crystals LaFeAsO, SrFeAsF, SrFe₂As₂, and LiFeAs that are the basis phases of the recently discovered high-temperature (T _C ～ 26–56 K) 《1111》, 《122》, and 《111》 FeAs superconductors.     

Multiple magnetic transitions in single crystals of Ce<Subscript>12</Subscript>Fe<Subscript>57.5</Subscript>As<Subscript>41</Subscript> and La<Subscript>12</Subscript>Fe<Subscript>57.5</Subscript>As<Subscript>41</Subscript>

Measurements of magnetic and transport properties were performed on needle-shaped single crystals of Ce₁₂Fe_57.5As₄₁ and La₁₂Fe_57.5As₄₁. The availability of a complete set of data enabled a side-by-side comparison between these two rare earth compounds. Both compounds exhibited multiple magnetic orders within 2–300 K and metamagnetic transitions at various fields. Ferromagnetic transitions with Curie temperatures of 100 and 125 K were found for Ce₁₂Fe_57.5As₄₁ and La₁₂Fe_57.5As₄₁, respectively, followed by antiferromagnetic type spin reorientations near Curie temperatures. The magnetic properties underwent complex evolution in the magnetic field for both compounds. An antiferromagnetic phase transition at about 60 K and 0.2 T was observed merely for Ce₁₂Fe_57.5As₄₁. The field-induced magnetic phase transition occurred from antiferromagnetic to ferromagnetic structure. A strong magnetocrystalline anisotropy was evident from magnetization measurements of Ce₁₂Fe_57.5As₄₁. A temperature-field phase diagram was present for these two rare earth systems. In addition, a logarithmic temperature dependence of electrical resistivity was observed in the two compounds within a large temperature range of 150–300 K, which is rarely found in 3D-based compounds. It may be related to Kondo scattering described by independent localized Fe 3d moments interacting with conduction electrons.     

Band structure of a new layered La<Subscript>3</Subscript>Ni<Subscript>4</Subscript>P<Subscript>4</Subscript>O<Subscript>2</Subscript> superconductor

The ab initio FLAPW-GGA calculations of the band structure of a new layered low-temperature (T _C ～ 2.2 K) La₃Ni₄P₄O₂ superconductor are presented. The energy bands, distributions of the densities of electron states, charge states of the atomic layers, low-temperature electron specific heat, and molar Pauli paramagnetic susceptibility for La₃Ni₄P₄O₂ have been determined. They are discussed compared to the existing experimental data.     

Superconductivity in Ti-doped iron-arsenide compound Sr<Subscript>4</Subscript>Cr<Subscript>0.8</Subscript>Ti<Subscript>1.2</Subscript>O<Subscript>6</Subscript>Fe<Subscript>2</Subscript>As<Subscript>2</Subscript>

Superconductivity was achieved in Ti-doped iron-arsenide compound Sr₄Cr_0.8Ti_1.2O₆Fe₂As₂ (abbreviated as Cr-FeAs-42622). The X-ray diffraction measurement shows that this material has a layered structure with the space group of P4/nmm, and with the lattice constants a = b = 3.9003 Å and c = 15.8376 Å. Clear diamagnetic signals in ac susceptibility data and zero-resistance in resistivity data were detected at about 6 K, confirming the occurrence of bulk superconductivity. Meanwhile we observed a superconducting transition in the resistive data with the onset transition temperature at 29.2 K, which may be induced by the nonuniform distribution of the Cr/Ti content in the FeAs-42622 phase.     

Pressure-induced superconductivity and structural transitions in Ba(Fe<Subscript>0.9</Subscript>Ru<Subscript>0.1</Subscript>)<Subscript>2</Subscript>As<Subscript>2</Subscript>

Electrical transport and structural characterizations of isoelectronically substituted Ba(Fe_0.9Ru_0.1)₂As₂ have been performed as a function of pressure up to ～ 30 GPa and temperature down to ～ 10 K using designer diamond anvil cell. Similar to undoped members of the AFe₂As₂ (A = Ca, Sr, Ba) family, Ba(Fe_0.9Ru_0.1)₂As₂ shows anomalous a-lattice parameter expansion with increasing pressure and a concurrent ThCr₂Si₂ type isostructural (I4/mmm) phase transition from tetragonal (T) phase to a collapsed tetragonal (cT) phase occurring between 12 and 17 GPa where the a is maximum. Above 17 GPa, the material remains in the cT phase up to 30 GPa at 200 K. The resistance measurements show evidence of pressure-induced zero resistance that may be indicative of high-temperature superconductivity for pressures above 3.9 GPa. The onset of the resistive transition temperature decreases gradually with increasing pressure before completely disappearing for pressures above ～ 10.6 GPa near the T-cT transition. We have determined the crystal structure of the high-T _c phase of Ru-doped BaFe₂As₂ to remain as tetragonal (I4/mmm) by analyzing the X-ray diffraction pattern obtained at 10 K and 9.7 ± 0.7 GPa, as opposed to inferring the structural transition from electrical resistance measurement, as in a previous report [S.K. Kim, M.S. Torikachvili, E. Colombier, A. Thaler, S.L. Bud’ko, P.C. Canfield, Phys. Rev. B 84, 134525 (2011)].     

Metamagnetic effects in epitaxial BaFe<Subscript>1.8</Subscript>Cr<Subscript>0.2</Subscript>As<Subscript>2</Subscript> thin films

Epitaxial BaFe_1.8Cr_0.2As₂ thin films with the tetragonal c-axis perpendicular to the thin film surface were grown on (LaAlO₃)_0.3(Sr₂AlTaO₆)_0.7 (LSAT) single crystalline substrates using pulsed laser deposition (PLD). Resistive measurements indicate the existence of two transitions at temperatures of about 80 K and 40 K. The transition at 80 K is attributed to the structural transition from the high temperature tetragonal phase to the low temperature orthorhombic phase accompanied with the magnetic transition from a paramagnetic to an antiferromagnetic state as known for doped bulk systems. Below T ≈ 40 K the magnetization curves measured perpendicularly to the orthorhombic c-axis in fields up to 9 Tesla show two inflexion points indicating metamagnetic transitions.     

Electronic structure,ferroelectricity and optical properties of CaBi<Subscript>2</Subscript>Ta<Subscript>2</Subscript>O<Subscript>9</Subscript>

Using first-principles calculations based on density-functional theory in its local-density approximation, we investigated the Electronic structure, ferroelectricity and optical properties of CaBi₂Ta₂O₉ (CBT) for the first time. It is found that CBT compound has an indirect band gap of 3.114 eV and the O 2s and 2p states are strongly hybridized with the 6s states of Bi which belong to the (Bi₂O₂)²⁺ planes. The quite strong Ta–O and Bi–O hybridization is the primary source for ferroelectricity. Our results imply that the interaction between Bi and O is highly covalent. The anisotropy occurs mainly above 4 eV in the optical properties. The different optical properties have been discussed.     

Fabrication of holographic diffraction gratings based on As<Subscript>2</Subscript>S<Subscript>3</Subscript> Layers

The formation of holographic diffraction gratings based on As₂S₃ layers is investigated. The variation of the groove profiles with exposure is studied by atomic force microscopy. The spectral curves of the diffraction efficiency are taken, and a relationship between these curves and grating surface relief is analyzed.     

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 .