Adhesion of niobium films to differently oriented α-Al<Subscript>2</Subscript>O<Subscript>3</Subscript> surfaces

The atomic and electronic structures of the Nb/α-Al₂O₃ interface are studied by the electron density functional method. The structural and electronic properties of three corundum surfaces, as well as chemical bonds produced by metallic niobium films at variously oriented interfaces, are discussed. Relations between the electronic structure, geometry, and mechanical properties of the interfaces are analyzed. It is shown that the adhesion of niobium films to a great extent depends on the type of oxide surface.     

First-principles studies of the electronic structure and optical properties of AgBO<Subscript>3</Subscript> (B=Nb,Ta) in the paraelectric phase

The electronic energy-band structure, density of states (DOS), and optical properties of AgBO₃ in the paraelectric cubic phase have been studied by using density functional theory within the local density approximation for exchange-correlation for the first time. The band structure shows a band gap of 1.533 eV (AgNbO₃)and 1.537 eV (AgTaO₃)at (M-⌈)point in the Brillouin zone. The optical spectra of AgBO₃ in the photon energy range up to 30 eV are investigated under the scissor approximation. The real and imaginary parts of the dielectric function and — thus the optical constants such as reflectivity, absorption coefficient, electron energy-loss function, refractive index, and extinction coefficient — are calculated. We have also made some comparisons with related experimental and theoretical data that is available.      

Ab initio investigation of tensile strengths of metal(1 1 1)/α-Al2O3(0 0 0 1) interfaces

Ab initio calculations using plane wave pseudopotential method within density funtional theory are applied to investigate mechanical and electronic properties of Al-terminated Me(1 1 1)/Al₂O₃(0 0 0 1) (Me = Al, Ag, Cu, Nb) interfaces. Stress–displacement relationships of separation perpendicular to the interface are calculated. It is shown that obtained results such as work of separation and tensile strength can be understood from electronic structure.     

Spatial charge distribution and conductivities of the LaAlO3/SrTiO3 interfaces: A theoretical study

The electronic properties of the charge carriers at the LaAlO₃/SrTiO₃ interfaces are investigated by first principles studies. For the n-type interface, the carriers are located only on the SrTiO₃ side. For the p-type interface, the carriers are highly localized at the interface. A critical thickness of the LaAlO₃ overlayer exists, below which, the interface is insulating. Moreover, we show that the effective masses and mobilities of the carriers are spatially anisotropic and have a strong disparity for the two types of carriers. These results are consistent with experimental observations and are explained by the band structures and alignments of the consisting oxides and their interaction at the interfaces.     

Hall effect and negative magnetoresistance in thin crystals of NbSe<Subscript>3</Subscript>

We have measured the Hall effect and the transverse magnetoresistance in NbSe₃ single crystals. In the liquid helium temperature range we observed an absolute negative magnetoresistance (NMR) — the value of the resistance under magnetic field being much lower than that at zero field — in NbSe₃ single crystals with a thickness less than 5 μm with the magnetic field oriented in the (b, c) plane. We show that this NMR effect is observed in the magnetic field range in which the Hall constant changes its sign. The results are qualitatively explained by the change of the surface scattering contribution to the magnetoconductance in the magnetic field range near the Hall voltage zero crossing.     

Energy level alignment at interfaces between organic semiconductors and clean ferromagnetic La<Subscript>0.7</Subscript>Sr<Subscript>0.3</Subscript>MnO<Subscript>3</Subscript> thin film contacts for spin injection

We have studied the energy level alignment at interfaces between clean ferromagnetic La_0.7Sr_0.3MnO₃ and two archetype organic semiconductors, α-sexithiophene and copper-phthalocyanine, by combined X-ray and ultraviolet photoelectron spectroscopy. We observe the formation of a large interface dipole at both studied interfaces and small hole injection barriers. In addition, our results indicate a small chemical interaction between the organic materials and the La_0.7Sr_0.3MnO₃ surface which leads to a pinning of the Fermi level and the relatively small hole injection barriers.     

Multiple bands: A key to high-temperature superconductivity in iron arsenides?

In the framework of four-band model of superconductivity in iron arsenides proposed by Barzykin and Gor’kov we analyze the gap ratios on hole—like and electron—like Fermi—surface cylinders. It is shown that experimentally observed (ARPES) gap ratios can be obtained only within rather strict limits on the values of pairing coupling constants. The difference of T _c values in 1111 and 122 systems is reasonably explained by the relative values of partial densities of states. The multiple bands electronic structure of these systems leads to a significant enhancement of effective pairing coupling constant determining T _c , so that high enough T _c values can be achieved even for the case of rather small intraband and interband pairing interactions. The article is published in the original.     

The formation of V–Al–N thin films by reactive ion beam mixing of V/Al interfaces

The reactive ion beam mixing (IBM) of V/Al interfaces by low-energy N₂⁺ ions at room temperature leads to the formation of V–Al–N ternary nitride thin films. The kinetics, growth mechanisms, composition and electronic structure of those films have been studied using X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, Factor Analysis and Monte Carlo TRIDYN simulations. The comparison of experimental results with those obtained from TRIDYN simulations suggests that the chemical reaction with the nitrogen partial pressure and processes driven by residual defects are the rate-controlling mechanisms during the reactive IBM of V/Al interfaces. The kinetics of mixing is characterized by two stages. During the first stage (≤4×10¹⁶ ions/cm²), the formation of vanadium nitride is observed. In the second stage, vanadium nitride is transformed into a V–Al–N ternary nitride due to Al incorporation in the near surface region. Moreover, the V/Al ratio can be varied in a broad range, whereas the nitrogen concentration slightly decreases with increasing the aluminium content of the film.     

Grain boundaries in Cu(In,?Ga)(Se,?S)2 thin-film solar cells

The paper reviews the current status of the research on grain boundaries in polycrystalline Cu(In, Ga)(S, Se)₂ alloys used as absorber materials for thin-film solar cells. We discuss the different concepts that are available to explain the relatively low electronic activity of grain boundaries in these materials. Numerical simulations that have been undergone so far to model the polycrystalline solar cells are briefly summarized. In addition, we give an overview on the experiments that have been conducted so far to elucidate the structural, defect-chemical, and electronic properties of grain boundaries in Cu(In, Ga)(S, Se)₂ thin-films.     

First principle study of the magnetism of Sr2CoMoO6-δ (δ = 0, 1/2) double perovskites

We investigate the electronic structure of bulk Sr₂CoMoO_6-δ double perovskites using the ab initio Full Potential Linearized Augmented Plane Wave method in order to study their magnetic properties within the GGA and GGA+U methods. We discuss the relative stability of ferromagnetic (FM) and antiferromagnetic (AFM) orders (i) without and with taking into account the observed tilting of the oxygen octahedra and (ii) by introducing oxygen vacancies. We show that a very good agreement with experimental results — AFM order for δ= 0 and FM order for δ= 1/2 — is obtained only when the tilting of the oxygen tetrahedra is taking into account and when the GGA+U method is used.     

Strong electron-phonon coupling in Be<Subscript>1−x</Subscript>B<Subscript>2</Subscript>C<Subscript>2</Subscript>: ab initio studies

Several structures for off-stoichiometric beryllium diboride dicarbide Be_1−xB₂C₂ have been designed, and their properties studied from first-principles density functional methods. Among the most stable phases examined, the layered hexagonal structures are shown to exhibit various features in the electronic properties and in the lattice dynamics reminiscent of the superconducting magnesium diboride and alkaline earth-intercalated graphites. For substoichiometric composition x ∼ 1/3, the system is found metallic with a moderately strong electron-phonon coupling through a predominant contribution arising from high frequency streching modes modulating the σ-bonding of the B-C network, and a weaker contribution at medium frequency range of the phonon spectra, arising from the intercalent motion coupled to the π-bonding states. Further, anharmonicities emerging from the proximity of the Fermi level to the σ-band edge, contributes to reduce the phonon softening hence stabilizing the structure. All these effects appear to combine favourably to produce a high temperature phonon-superconductivity.     

Facile synthesis and phase control of copper chalcogenides with different morphologies

A series of stoichiometric and nonstoichiometric copper–chalcogenide nanocrystallines with different morphologies, e.g., extremely high aspect ratio nanofibers (Cu₉S₈), tubular structure (Cu _x S (x=∼1.86–1.96), nanorods (CuS, Cu₃₁S₁₆), platelets (β-CuSe, Cu₃Se₂), rope-like Cu₃Se₂, as well as spherical nanoparticles (Cu₇Se₄, Cu_2−x Se), have been successfully synthesized in 20 vol% water and 80 vol% organic solvents mixture under mild conditions. The products were characterized by various techniques, including X-ray powder diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), electronic diffraction (ED), and high-resolution transmission electron microscopy (HRTEM). The studies of the optical properties revealed that the copper chalcogenides have a wide absorption in the range of about 400–700 nm, with accessional IR band. Systematic studies showed that the mixture of 20 vol% water and 80 vol% organic solvents played a key role in controlling the copper chalcogenides with different morphologies and phases.     

Dehydrogenation at the Fe/Lu2O3 interface upon rapid thermal annealing

The interfaces between ferromagnetic electrodes and tunnel oxides play a crucial role in determining the performances of spin-based electronic devices, such as magnetic tunnel junctions. Therefore, a deep knowledge of the structural, chemical, and magnetic properties of the buried interfaces is required. We study the influence of rapid thermal annealing treatments up to 500 °C on the interfacial properties of the Fe/Lu₂O₃ system. As-grown stacks reveal the presence of hydrogenated Fe-Lu-H intermetallic phases at the Fe/Lu₂O₃ interface most likely due to the H absorption on the Lu₂O₃ surface upon exposure to air and/or to the oxide growth. The annealing treatments induce remarkable changes of the structural, chemical, and magnetic properties at the interface, as evidenced at the atomic scale by the sub-monolayer sensitivity of conversion electron Mössbauer spectroscopy. The use of complementary techniques such as X-ray diffraction, time-of-flight secondary ion mass spectrometry, and in situ X-ray photoelectron spectroscopy, confirms that the main effect of the annealing is to gradually promote the dehydrogenation at the Fe/Lu₂O₃ interface.     

Round-robin measurements of two candidate materials for a Seebeck coefficient Standard Reference Material™

A Standard Reference Material (SRM^™) for the Seebeck coefficient is critical for inter-laboratory data comparison and for instrument calibration. To develop this SRM^™, we have conducted an international round-robin measurement survey of two candidate materials—undoped Bi₂Te₃ and constantan (55% Cu and 45% Ni alloy). Measurements were performed in two rounds by twelve laboratories involved in active thermoelectric research using a number of commercial and custom-built measurement systems and techniques. We report the results of these measurements and the statistical analysis performed. Based on this extensive study, we have selected Bi₂Te₃ as the prototype standard material.     

Electrical conductivity and luminescence of metal-organic nanocomposites

We presented the results of experimental study of electrical and luminescence properties of planar nanocomposites based on gold island films and layers of efficient organic luminophores — aluminum (III) 8-hydroxyquinolinate (Alq₃) and europium β-diketonates [Eu(DBM)₃ bath, Eu(DBM)₃ phen, and Eu(DBM)₃]. The mechanisms of electroluminescence of such hybrid systems are discussed and the processes of luminescence excitation in the organic component of nanocomposites are considered in detail. It is shown that the spectral characteristics of europium β-diketonates are controlled by the Eu³⁺ ion fluorescence. The proposed mechanisms of nanocomposite electroluminescence are confirmed by the results of measurements of cathodoluminescence spectra of organic luminophores.     

Microscopic structure and structuring of perovskite surfaces and interfaces: SrTiO3, RBa2Cu3O7-δ

3 surfaces and bicrystal interfaces and the growth of YBa₂Cu₃O_7-δ thin films on such substrates using scanning tunneling microscopy and X-ray diffraction. Proper annealing of SrTiO₃ in oxygen and/or ultrahigh vacuum produces uniformly terminated, atomically flat and well-ordered surfaces. For vicinal SrTiO₃(001) surfaces the particular annealing sequence and miscut angle sensitively determines the resulting step structure and thus the microscopic surface morphology. Steps of SrTiO₃(001) surfaces can be adjusted to a height of one, two, or multiple times the unit-cell height (a_STO=0.3905 nm). The growth of YBa₂Cu₃O_7-δ films on these substrates by pulsed laser deposition was traced from the initial nucleation to a thickness of about 300 nm. The morphology, texture, and defect structure of the films is determined by the specific structure and morphology of the pristine substrate. Anisotropic, planar defects, originating from substrate step edges, strongly modify the electronic transport properties of the film leading to critical currents up to ≈9×10⁷ A/cm² at 4 K as well as pronounced transport anisotropies. Surfaces and interface energy terms are discussed, which also determine the observed structure of bicrystal boundaries. Received: 16 April 1998/Accepted: 21 August 1998     

Structural and electronic properties of Ren (${\sf n} \leq$ 8) clusters by density-functional theory

The structures, stabilities and electronic properties of small-sized Re_n (n ≤ 8) clusters have been systematically investigated by density-functional theory. The lowest-energy structures of Re_n clusters favor 3-dimensional configuration. The results of second-order difference of energies indicate that Re₄ and Re₆ possess relatively higher stability in structure. Importantly, our theoretical results of electron affinity are in agreement with experimental values, which can be responsible for the reliability of the structures.     

Theoretical study of adhesion at the metal-zirconium dioxide interfaces

The atomic and electronic structure of the interfaces between metals with body-centered cubic (bcc) and face-centered cubic (fcc) structures and zirconium dioxide is studied systematically using the ab initio methods of the electron density functional theory (DFT). It is shown that high adhesion properties can be attained at the nonstoichiometric polar Me(001)/ZrO₂(001) interface with bcc metals from the middle of the 4d–5d periods (Mo, Ta, W, and Nb). Charge transfer from the metal to the oxide substrate ensures the strong ionic chemical bond on the metal-ceramic interfaces. The structural and electronic factors responsible for lowering of adhesion at differently oriented interfaces are analyzed. It is shown that a decrease of adhesion at the (110) nonpolar stoichiometric interface is due to an increase in the interfacial spacing as well as a decrease in the number of metal-oxygen bonds. The effect of doping with oxides (CaO, MgO, and Y₂O₃) stabilizing zirconium dioxide at low temperatures on the adhesion energy at the Me(001)/ZrO₂(001) interface is analyzed.     

TiO<Subscript>2</Subscript> microstructures by inversion of macroporous silicon using atomic layer deposition

An approach is presented which is capable of fabricating arbitrarily shaped three-dimensional microstructures. Two methods—namely, macroporous silicon and atomic layer deposition—are combined to realize structures in the micrometer and submicrometer range. Using TiO₂ as an example, the fabrication of single hollow objects as well as complex network structures is shown. The scalability and the wide range of applicable materials are the key points of this method for future applications.     

Simulation of the structure and electronic configuration of Pdn(C60)m complexes

The structure and electronic configuration of Pd(C₆₀)₂, Pd₂(C₆₀)₂, Pd₃(C₆₀)₃, and Pd₆(C₆₀)₃ complexes have been simulated in terms of the density functional theory within the Perdew—Burke—Ernzerhof (PBE) approximation. The results of the calculation of the Pd₆(C₆₀)₃ trimer have been used to simulate the structure of the quasi-one-dimensional polymer [C₆₀Pd₃]_n molecule. For this macromolecule, the oneelectron energy levels have been calculated. It has been found that the band gap is 0.6 eV. The calculations have been performed using the crystal orbital method in the extended Hückel approximation. The possibility of using the obtained results for evaluating the catalytic properties of the studied complexes has been discussed.