First-principles electronic structure of the delafossites ABO(2) (A=Cu, Ag, Au; B=Al, Ga, Sc, In, Y): evolution of d(10)-d(10) interactions

While bonding between d(10) atoms and ions in molecular systems has been well studied, less attention has been paid to interactions between such seemingly closed shell species in extended inorganic solids. In this contribution, we present visualizations of the electronic structures of the delafossites ABO(2) (A = Cu, Ag, Au) with particular emphasis on the nature of d(10)-d(10) interactions in the close packed plane of the coinage metal ion. We find that on going from Cu to Ag to Au, the extent of bonding between A and A increases. However, the structures (in terms of distances) of these compounds are largely determined by the strongly ionic 13,11 0 interaction and for the larger B ions Sc, In and Y, the A atoms are sufficiently well-separated that A-A bonding is almost negligible. We also analyze some interesting differences between Ag and Au, including the larger A-O covalency of the Au. The trends in electronic structure suggest that the Ag and Au compounds are not good candidate transparent conducting oxides. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

Ab initio study of disorder effects on the electronic and magnetic structure of Sr2FeMoO6

We have investigated the electronic structure of ordered and disordered Sr2FeMoO6 using ab initio bandstructure methods. The effect of disorder was simulated within supercell calculations to realize several configurations with mis-site disorders. It is found that such disorder effects destroy the half-metallic ferromagnetic state of the ordered compound. It also leads to a substantial reduction of the magnetic moments at the Fe sites in the disordered configurations. Most interestingly, it is found for the disordered configurations that the magnetic coupling within the Fe sublattice as well as that within the Mo sublattice always remain ferromagnetic, while the two sublattices couple antiferromagnetically, in close analogy to the magnetic structure of the ordered compound, but,in contrast to recent suggestions.

Study of electrical conduction in polypyrrole by varying the doping level

Electrical conductivity and thermopower are studied in the conducting polymer polypyrrole doped with varying levels of the dopant hexafluoro phosphate (PF6). A single sample is prepared by galvanostatic electrochemical polymerization at -40 degreesC. From this sample, six samples having different dopant levels and correspondingly different conductivity are prepared by dedoping. Low temperature d.c. electrical conductivity measurement shows the metal-insulator transition from fully doped sample to dedoped samples. On the metallic side the data are fitted to the localization-interaction model. In critical regime, it follows the power law. On the insulating side, it is variable range hopping. Thermopower measurements are done in the temperature range 300 K to 20 K. Thermopower is linear for samples on the metallic side and becomes more and more non-linear on the insulating side. It is described using a combination of the linear metallic term and the non-linear hopping term. (C) 2002 Elsevier Science B.V. All rights reserved.

Electronic structure of ${\rm Ca}_{1-x}{\rm Sr}_x{\rm VO}_3$: A tale of two energy scales

We investigate the electronic structure of Ca1-xSrxVO3 using photoemission spectroscopy. Core level spectra establish an electronic phase separation at the surface, leading to a distinctly different surface electronic structure compared to the bulk. Analysis of the photoemission spectra of this system allowed us to separate the surface and bulk contributions. These results help us to understand properties related to two vastly differing energy scales, namely the low-energy scale of thermal excitations ( $\sim\!k_{\rm B}T$) and the high-energy scale related to Coulomb and other electronic interactions.

Synthesis and metallic probe induced conductance of Au tipped ultranarrow PbS rods

Au tipped ultranarrow PbS nanorods are synthesized. DFT electronic structure calculations and transport studies show that Au probes modify the nature and energies of PbS nanorod orbitals creating efficient electron conduction channels for enhanced conductance even at low applied bias.

Mapping of local electronic properties in nanostructured CMR thin films by Scanning Tunneling Microscopy (STM) and Local Conductance Map (LCMAP)

We have investigated the local electronic properties and the spatially resolved magnetoresistance of a nanostructured film of a colossal magnetoresistive (CMR) material by local conductance mapping (LCMAP) using a variable temperature Scanning Tunneling Microscope (STM) operating in a magnetic field. The nanostructured thin films (thickness ≈500nm) of the CMR material La0.67Sr0.33MnO3 (LSMO) on quartz substrates were prepared using chemical solution deposition (CSD) process. The CSD grown films were imaged by both STM and atomic force microscopy (AFM). Due to the presence of a large number of grain boundaries (GB's), these films show low field magnetoresistance (LFMR) which increases at lower temperatures. The measurement of spatially resolved electronic properties reveal the extent of variation of the density of states (DOS) at and close to the Fermi level (EF) across the grain boundaries and its role in the electrical resistance of the GB. Measurement of the local conductance maps (LCMAP) as a function of magnetic field as well as temperature reveals that the LFMR occurs at the GB. While it was known that LFMR in CMR films originates from the GB, this is the first investigation that maps the local electronic properties at a GB in a magnetic field and traces the origin of LFMR at the GB.

Optical and Electronic Properties of Conjugated Polymer -Nanocluster Semiconductor Hybrid Systems

Conjugated polymers are intensively pursued as candidate materials for emission and detection devices with the optical range of interest determined by the chemical structure. On the other hand the optical range for emission and detection can also be tuned by size selection in semiconductor nanoclusters. The mechanisms for charge generation and separation upon optical excitation, and light emission are different for these systems. Hybrid systems based on these different class of materials reveal interesting electronic and optical properties and add further insight into the individual characteristics of the different components. Multilayer structures and blends of these materials on different substrates were prepared for absorption, photocurrent (Iph), photoluminescence (PL) and electroluminscence (EL) studies. Polymers chosen were derivatives of polythiophene (PT) and polyparaphenylenevinylene (PPV) along with nanoclusters of cadmium sulphide of average size 4.4 nm (CdS-44). The photocurrent spectral response in these systems followed the absorption response around the band edges for each of the components and revealed additional features, which depended on bias voltage, thickness of the layers and interfacial effects. The current-voltage curves showed multi-component features with emission varying for different regimes of voltage. The emission spectral response revealed additive features and is discussed in terms of excitonic mechanisms.

Role of Management Decision Variables in Determining Technology Progress and Technical Efficiency in Indian Electronic Industry

This paper analyses the influence of management on Technical Efficiency Change (TEC) and Technological Progress (TP) in the communication equipment and consumer electronics sub-sectors of Indian hardware electronics industry. Each sub-sector comprises 13 sample firms for two time periods.The primary objective is to determine the relative contribution of TP and TEC to TFP Growth (TFPG) and to establish the influence of firm specific operational management decision variables on these two components. The study finds that both the sub-sectors have strived and achieved steady TP but not TEC in the period of economic liberalisation to cope with the intensifying competition. The management decisions with respect to asset and profit utilization, vertical integration, among others, improved TP and TE in the sub-sectors. However, R&D investments and technology imports proved costly for TFP indicating inadequate efforts and/or poor resource utilisation by the management. Management was found to be complacent in terms of improving or developing their own technology as indicated by their higher dependence on import of raw materials and no influence of R&D on TP.

Study of band offsets in InN/Ge heterojunctions

InN layers were directly grown on Ge substrate by plasma-assisted molecular beam epitaxy (PAMBE). The valence band offset (VBO) of wurtzite InN/Ge heterojunction is determined by X-ray photoemission spectroscopy (XPS). The valence band of Ge is found to be 0.18 +/- 0.04 eV above that of InN and a type-II heterojunction with a conduction band offset (CBO) of similar to 0.16 eV is found. The accurate determination of the VBO and CBO is important for the design of InN/Ge based electronic devices. (C) 2011 Elsevier B.A. All rights reserved.

Synthesis, Characterization, and Electronic Structure of New Type of Heterometallic Boride Clusters

The reaction of [Cp*TaCl(4)], 1 (Cp* = eta(5)-C(5)Me(5)), with [LiBH(4)center dot THF] at -78 degrees C, followed by thermolysis in the presence of excess [BH(3)center dot THF], results in the formation of the oxatantalaborane cluster [(Cp*Ta)(2)B(4)H(10)O], 2 in moderate yield. Compound 2 is a notable example of an oxatantalaborane cluster where oxygen is contiguously bound to both the metal and boron. Upon availability of 2, a room temperature reaction was performed with [Fe(2)(CO)(9)], which led to the isolation of [(Cp*Ta)(2)B(2)H(4)O{H(2)Fe(2)(CO)(6)BH} ] 3. Compound 3 is an unusual heterometallic boride cluster in which the [Ta(2)Fe(2)] atoms define a butterfly framework with one boron atom lying in a semi-interstitial position. Likewise, the diselenamolybdaborane, [(Cp*Mo)(2)B(4)H(4)Se(2)], 4 was treated with an excess of [Fe(2)(CO)(9)] to afford the heterometallic boride cluster [(Cp*MoSe)(2)Fe(6)(CO)(13)B(2)(BH)(2)], 5. The cluster core of 5 consists of a cubane [Mo(2)Se(2)Fe(2)B(2)] and a tricapped trigonal prism [Fe(6)B(3)] fused together with four atoms held in common between the two subclusters. In the tricapped trigonal prism subunit, one of the boron atoms is completely encapsulated and bonded to six iron and two boron atoms. Compounds 2, 3, and 5 have been characterized by mass spectrometry, IR, (1)H, (11)B, (13)C NMR spectroscopy, and the geometric structures were unequivocally established by crystallographic analysis. The density functional theory calculations yielded geometries that are in close agreement with the observed structures. Furthermore, the calculated (11)B NMR chemical shifts also support the structural characterization of the compounds. Natural bond order analysis and Wiberg bond indices are used to gain insight into the bonding patterns of the observed geometries of 2, 3, and 5.

Nature of Electronic States in Atomically Thin MoS(2) Field-Effect Transistors

We present low-temperature electrical transport experiments in five field-effect transistor devices consisting of monolayer, bilayer, and trilayer MoS(2) films, mechanically exfoliated onto Si/SiO(2) substrate. Our experiments reveal that the electronic states In all films are localized well up to room temperature over the experimentally accessible range of gate voltage. This manifests in two-dimensional (2D) variable range hopping (VRH) at high temperatures, while below similar to 30 K, the conductivity displays oscillatory structures In gate voltage arising from resonant tunneling at the localized sites. From the correlation energy (T(0)) of VRH and gate voltage dependence of conductivity, we suggest that Coulomb potential from trapped charges In the substrate is the dominant source of disorder in MoS(2) field-effect devices, which leads to carrier localization, as well.

Total Factor Productivity in Indian Electronic Sector after Liberalisation: Sources and Outcomes

This paper analyses the efficiency and productivity growth of the Electronic Sector of India in the liberalization era since 1991. The study gives an insight into the process of the growth of one of the most upcoming sector of this decade. This sector has experienced a vast structural change along with the changing economic structures in India after liberalisation. With the opening up of this sector to foreign market and incoming of multinational companies, the environment has become highly competitive. The law that operates is that of Darwin’s ‘Survival of the fittest’. Existing industries experience a continuous threat of exit due to entrance of new potential entrants. Thus, it becomes inevitable for the existing industries in this sector to improve productivity growth for their survival. It is thus important to analyze how the industries in this sector have performed over the years and what are the factors that have contributed to the overall output growth.