Charge Density Of States Research Articles

Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials

We use a symmetry-based structural analysis combined with an electronic descriptor for bond covalency to explain the origin of the second-order nonlinear optical response (second harmonic generation, SHG) in noncentrosymmetric nonpolar ATeMoO6 compounds (where A = Mg, Zn, or Cd). We show that the SHG response has a complex dependence on the asymmetric geometry of the AO6 and AO4 functional units and the orbital character at the valence band edge, which we are able to distinguish using an A–O bond covalency descriptor. The degree of covalency between the divalent A-site cation and the oxygen ligands dominates over the geometric contributions to the SHG arising from the acentric polyhedra, and this can be understood from considerations of the local static charge density distribution. The use of a local dipole model for the polyhedral moieties (AO4/AO6, MoO4, and TeO4) can account for a nonzero SHG response, even though the materials exhibit nonpolar structures; however, it is insufficient to explain the cha...

Study of heterostructures of Cu3BiS3–buffer layer measured by Kelvin probe force microscopy measurements (KPFM)

The interface formed between Cu3BiS3 thin films and the buffer layer is a potentially limiting factor to the performance of solar cells based on Al/Cu3BiS3/buffer heterojunctions. The buffer layers of ZnS and In2S3 were grown by co-evaporation, and tested as an alternative to the traditional CdS deposited by chemical bath deposition. From the Kelvin probe force microscopy measurements, we found the values of the work function of ZnS, In2S3, and CdS, layers deposited into Cu3BiS3. Additionally, different electronic activity was found for different grain boundaries (GBs), from studies under illumination, we also found the net doping concentration and the density of charged GB states for Cu3BiS3 and Cu3BiS3/CdS.

Research on charge trapping memory’s over erase

In this paper, charge trapping memory (CTM) is studied for analyzing the over-erase phenomenon, based on the first principles and VASP package. The nitrogen vacancy (VN) in Si3N4 and the interstitial oxygen (IO) in HfO2 are selected as model, because of the formation energy. The result about trapping energy shows that the electrons are trapped more easily than holes in these models, so the electrons are selected as programming/erase object. The energy after programming/erase operation, Bader charge analysis, different charge densities, adsorption energy and density of states are all studied to explain the over-erase micro change. The energy and electron change show that HfO2 as trapping layer makes CTM more reliable than Si3N4 as trapping layer; and after a programming/erase cycle, electrons in Si3N4 are erased more than programming ones; and the result of adsorption energy shows that the electrons can exchange more easily in Si3N4 than in HfO2. Finally, the research on the density of states shows that Si3N4 has shallow trapping energy level, HfO2 has deep trapping energy level. In conclusion, the essence of the over-erase in Si3N4 is that the atoms near the defect have weaker localized action on the electrons, resulting in the instinct electrons that are erased in erase operation. The over-erase essence is revealed, which is of benefit to improving the reliability and retention.

Spin polarized electrons in a metallic quantum wire

We obtain explicit expressions for the spin-resolved density response functions of a spin polarized metallic quantum wire by including the first-order exchange and self-energy contributions to the random-phase approximation. These are used to calculate the spin-resolved static structure factors, pair-correlation functions, and correlation energy of the system for various values of the spin-polarization parameter ζ. The inclusion of first-order correction is found to bring the present approximate theory in overall very good agreement with the recent quantum Monte Carlo simulations by Shulenburger et al. [L. Shulenburger, M. Casula, G. Senatore, R.M. Martin, J. Phys. A 42, 214021 (2009)]. Particularly, we find excellently close results for the fully spin-polarized (i.e., ζ = 1) electrons for even larger coupling (r s ~ 4), implying a fairly good description of exchange correlations. Interestingly, there is no crossover found from para- to ferro-magnetic ground state. The static charge and spin susceptibilities, and spin sound are obtained analytically and found to be in good agreement with the available quantum Monte Carlo simulations. Furthermore, we present results for the wavevector dependent static charge density, spin density, and charge-spin density susceptibilities for some wire parameters. The dispersion of spin sound has also been obtained and found to be strongly dependent on wire width and density parameter.

The Characterization and Passivation of Fixed Oxide Charges and Interface States in the $\hbox{Al}_{2}\hbox{O}_{3}/ \hbox{InGaAs}$ MOS System

In this paper, we present a review of experimental results examining charged defect components in the Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> /In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As metal-oxide-semiconductor (MOS) system. For the analysis of fixed oxide charge and interface state density, an approach is described where the flatband voltage for n- and p-type Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> /In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As MOS structures is used to separate and quantify the contributions of fixed oxide charge and interface state density. Based on an Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> thickness series (10-20 nm) for the n- and p-type In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As layers, the analysis reveals a positive fixed charge density ( ~ 9 ×10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">18</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> ) distributed throughout the Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> and a negative sheet charge density (- 8 × 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-2</sup> ) located near the Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> /In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As interface. The interface state density integrated across the energy gap is ~1 ×10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">13</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-2</sup> and is a donor-type (+/0) defect. The density of the fixed oxide charge components is significantly reduced by forming gas (5 % H <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> / 95% N <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> ambient at 350 °C for 30 minutes) annealing. The interface state distribution obtained from multi-frequency capacitance-voltage and conductance-voltage measurements on either MOS structures or MOSFETs indicates a peak density located around the In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As midgap energy, with a sharp increase in the interface state density toward the valance band and evidence of interface states aligned with the In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As conduction band. The integrated interface state density obtained from multi-frequency capacitance-voltage and conductance-voltage analysis is in good agreement with the approach of comparing the flatband voltages in n- and p -type Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> /In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As MOS structures. Finally, this paper reviews recent work based on an optimization of the In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As surface preparation using (NH <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> ) <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> S, combined with minimizing the transfer time to the atomic layer deposition reactor for Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> , which indicates interface state reduction and genuine surface inversion for both n- and p -type Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> O <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> /In <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.53</sub> Ga <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.47</sub> As MOS structures.

Photoconduction efficiencies of metal oxide semiconductor nanowires: The material's inherent properties

The photoconduction (PC) efficiencies of various single-crystalline metal oxide semiconductor nanowires (NWs) have been investigated and compared based on the materials' inherent properties. The defined PC efficiency (normalized gain) of SnO2 NWs is over one to five orders of magnitude higher than that of its highly efficient counterparts such as ZnO, TiO2, WO3, and GaN. The inherent property of the material allowed the photoconductive gain of an SnO2 single-NW photodetector to easily reach 8 × 108 at a low bias of 3.0 V and a low light intensity of 0.05 Wm−2, which is the optimal reported value so far for the single-NW photodetectors. The probable physical origins, such as charged surface state density and surface band bending, that caused the differences in PC efficiencies and carrier lifetimes are also discussed.

Shape resonances in multi-condensate granular superconductors formed by networks of nanoscale-striped puddles

A characteristic feature of a superconductor made of multiple condensates is the possibility of the shape resonances in superconducting gaps. Shape resonances belong to class of Fano resonances in configuration interaction between open and closed scattering channels. The Shape resonances arise because of the exchange interaction, a Josephson-like term, for transfer of pairs between different condensates in different Fermi surface spots in the special cases where at least one Fermi surface is near a 2.5 Lifshitz topological transition. We show that tuning the shape resonances show first, the gap suppression (like a Fano anti-resonance) driven by configuration interaction between a BCS condensate and a BEC-like condensate, and second, the gap amplification (like a Fano resonance) driven by configuration interaction between BCS condensates in large and small Fermi surfaces. Shape resonances usually occur in granular nanoscale complex matter (called superstripes) because of the lattice instability near a 2.5 Lifshitz transition in presence of interactions. Using a new imaging method, scanning nano-X-ray diffraction, we have shown the generic formation in high temperature superconductors of a granular superconducting networks made of striped puddles formed by ordered oxygen interstitials or ordered local lattice distortions (like static short range charge density waves). In the superconducting puddles the chemical potential is tuned to a shape resonance in superconducting gaps and the maximum Tc occurs where the puddles form scale free superconducting networks.

Fluctuating Charge Density Waves in a Cuprate Superconductor

Cuprate materials hosting high-temperature superconductivity (HTS) also exhibit various forms of charge and spin ordering whose significance is not fully understood. So far, static charge-density waves (CDWs) have been detected by diffraction probes only at particular doping levels or in an applied external field . However, dynamic CDWs may also be present more broadly and their detection, characterization and relationship with HTS remain open problems. Here we present a method based on ultrafast spectroscopy to detect the presence and measure the lifetimes of CDW fluctuations in cuprates. In an underdoped La(1.9)Sr(0.1)CuO4 film (T(c) = 26 K), we observe collective excitations of CDW that persist up to 100 K. This dynamic CDW fluctuates with a characteristic lifetime of 2 ps at T = 5 K that decreases to 0.5 ps at T = 100 K. In contrast, in an optimally doped La(1.84)Sr(0.16)CuO4 film (T(c) = 38.5 K), we detect no signatures of fluctuating CDWs at any temperature, favouring the competition scenario. This work forges a path for studying fluctuating order parameters in various superconductors and other materials.

Fluctuating charge-density waves in a cuprate superconductor

Measuring and characterizing dynamic charge density waves in cuprate superconductors is a challenging task. By using a method based on ultrafast spectroscopy, the problem is overcome and detecting the presence and lifetimes of these fluctuations is made possible. Cuprate materials hosting high-temperature superconductivity (HTS) also exhibit various forms of charge and spin ordering1,2,3,4,5,6 whose significance is not fully understood7. So far, static charge-density waves8 (CDWs) have been detected by diffraction probes only at particular doping levels9,10,11 or in an applied external field12 . However, dynamic CDWs may also be present more broadly and their detection, characterization and relationship with HTS remain open problems. Here we present a method based on ultrafast spectroscopy to detect the presence and measure the lifetimes of CDW fluctuations in cuprates. In an underdoped La1.9Sr0.1CuO4 film (Tc = 26 K), we observe collective excitations of CDW that persist up to 100 K. This dynamic CDW fluctuates with a characteristic lifetime of 2 ps at T = 5 K that decreases to 0.5 ps at T = 100 K. In contrast, in an optimally doped La1.84Sr0.16CuO4 film (Tc = 38.5 K), we detect no signatures of fluctuating CDWs at any temperature, favouring the competition scenario. This work forges a path for studying fluctuating order parameters in various superconductors and other materials.

Development of the mesospheric Na layer at 69° N during the Geminids meteor shower 2010

Abstract. The ECOMA sounding rocket campaign in 2010 was performed to investigate the charge state and number density of meteoric smoke particles during the Geminids meteor shower in December 2010. The ALOMAR Na lidar contributed to the campaign with measurements of sodium number density, temperature and line-of-sight wind between 80 and 110 km altitude over Andøya in northern Norway. This paper investigates a possible connection between the Geminids meteor shower and the mesospheric sodium layer. We compare with data from a meteor radar and from a rocket-borne in situ particle instrument on three days. Our main result is that the sodium column density is smaller during the Geminids meteor shower than the winter average at the same latitude. Moreover, during two of the three years considered, the sodium column density decreased steadily during these three weeks of the year. Both the observed decrease of Na column density by 30% and of meteoric smoke particle column density correlate well with a corresponding decrease of sporadic meteor echoes. We found no correlation between Geminids meteor flux rates and sodium column density, nor between sporadic meteors and Na column density (R = 0.25). In general, we found the Na column density to be at very low values for winter, between 1.8 and 2.6 × 1013 m−2. We detected two meteor trails containing sodium, on 13 December 2010 at 87.1 km and on 19 December 2010 at 84 km. From these meteor trails, we estimate a global meteoric Na flux of 121 kg d−1 and a global total meteoric influx of 20.2 t d−1.

Ag Supported Si-Doped Graphene for Hydrogen Sulphide Detection: A First-Principles Investigation

The adsorption of H2S molecule on Si-doped and Ag supported Si-doped graphene is studied by first-principles calculations. We find that the H2S floats on the Si-doped graphene sheet, indicating a weak physisorption. The calculated net charge transfer, charge density difference and density of states give evidence that the adsorption of H2S on Ag supported Si-doped graphene is by chemisorption. Moreover, the desorption and dissociation of H2S adsorbed on Ag supported Si-doped graphene occur at the external electric field of 1.4 and -0.8 V/Å, respectively. Therefore, the Ag supported Si-doped graphene can be expected to be a novel sensor for the detection of H2S gas.

Surface Charge and Interface State Density on Silicon Substrates after Ozone Based Wet-Chemical Oxidation and Hydrogen-Termination

For more than 20 years, the application of ozone dissolved in pure deionised water (DIW-O3) has been investigated for wafer-cleaning and resist stripping applications in the semiconductor industry [, , ]. To reduce chemical consumption and disposal costs as well as to improve cleaning efficiency, DIW-O3 is used in semiconductor wet cleaning processes as an alternative to traditional sulphuric acid peroxide (H2SO4/H2O2) [] and RCA [] cleans. Silicon solar cell fabrication includes multiple wet cleaning steps involving large amounts of chemicals. In Si substrate manufacturing the wet-chemical oxidation of substrate surface is used mainly for three purposes: (i) the removal of surface contamination and surface micro-roughness by different cleaning and smoothing procedures in H2O2 containing solutions (RCA I and RCA II) [5], in H2SO4/H2O2 [4], (ii) the preparation of hydrophilic surfaces for subsequent layer deposition [,] and (iii) the fabrication of thin oxide layers []. Chemical consumption could be reduced by replacing some of these chemicals with a mixture of pure deionised water with dissolved ozone for cleaning and surface conditioning. The kinetics of wet-chemical oxidation in DIW-O3 were recently investigated by ellipsometrical measurements of oxide thicknesses (ox&gt;) [3,6,7], by SPV-measurements [7,], by contact angle measurements as well as by quasi-steady-state photo conductance (QSSPC) measurements [7].

Photoconduction efficiencies and dynamics in GaN nanowires grown by chemical vapor deposition and molecular beam epitaxy: A comparison study

The normalized gains, which determines the intrinsic photoconduction (PC) efficiencies, have been defined and compared for the gallium nitride (GaN) nanowires (NWs) grown by chemical vapor deposition (CVD) and molecular beam epitaxy (MBE). By excluding the contributions of experimental parameters and under the same light intensity, the CVD-grown GaN NWs exhibit the normalized gain which is near two orders of magnitude higher than that of the MBE-ones. The temperature-dependent time-resolved photocurrent measurement further indicates that the higher photoconduction efficiency in the CVD-GaN NWs is originated from the longer carrier lifetime induced by the higher barrier height (ϕB = 160 ± 30 mV) of surface band bending. In addition, the experimentally estimated barrier height at 20 ± 2 mV for the MBE-GaN NWs, which is much lower than the theoretical value, is inferred to be resulted from the lower density of charged surface states on the non-polar side walls.

H2 ADSORPTION ON LiB (001) SURFACE: A FIRST PRINCIPLES CALCULATION

The adsorption behavior of H2 on the LiB (001) surface was investigated with density functional theory (DFT) method. It was found that the site of H2 adsorbed on the Li-B bridge II was easier than the other four sites ( Li top, B top, hollow vertical and Li-B bridge I). H2 adsorbed on the Li-B bridge II site was a strong chemical adsorption. The adsorption energy was 2.190 eV, and the H , B atoms exhibited covalent characteristics, the H – H atoms have a little interaction, and the H2 was 0.331 Å below the surface of Li-B bridge II. The charge density, band structure, totals and partial density of states were calculated utilizing the first principle method. These calculations showed that the H interacted with the surface atoms, and partially saturated the dangling bonds with the surface atoms. The interaction between H and the surface atoms were mainly attributed to the H 1 s, B 2 s and B 2 p states. The calculated band gap was 0.075 eV and 0.199 eV before and after adsorption.

Impact of Interface Defect Passivation on Conduction Band Offset at SiO&lt;sub&gt;2&lt;/sub&gt;/4H-SiC Interface

The change in energy band alignment of thermally grown SiO2/4H-SiC(0001) structures due to an interface defect passivation treatment was investigated by means of synchrotron radiation photoelectron spectroscopy (SR-PES) and electrical characterization. Although both negative fixed charge and interface state density in SiO2/SiC structures were effectively reduced by high-temparature hydrogen gas annealing (FGA), the conduction band offset (ΔEc) at the SiO2/SiC interface was found to be decreased by about 0.1 eV after FGA. In addition, a subsequent vacuum annealing to induce hydrogen desorption from the interface resulted in not only a slight degradation in interface property but also a partial recovery of ΔEc value. These results indicate that the hydrogen passivation of negatively charged defects near the thermally grown SiO2/SiC interface causes the reduction in conduction band offset. Therefore, the tradeoff between interface quality and conduction band offset for thermally grown SiO2/SiC MOS structure needs to be considered for developing SiC MOS devices.

Scaling Between Channel Mobility and Interface State Density in SiC MOSFETs

The direct impact of the SiO2/4H-SiC interface state density (Dit) on the channel mobility of lateral field-effect transistors is studied by tailoring the trap distribution via nitridation of the thermal gate oxide. We observe that mobility scales like the inverse of the charged state density, which is consistent with Coulomb-scattering-limited transport at the interface. We also conclude that the Dit further impacts even the best devices by screening the gate potential, yielding small subthreshold swings and poor turn-ON characteristics.

Enhanced Sensing of Nonpolar Volatile Organic Compounds by Silicon Nanowire Field Effect Transistors

Silicon nanowire field effect transistors (Si NW FETs) are emerging as powerful sensors for direct detection of biological and chemical species. However, the low sensitivity of the Si NW FET sensors toward nonpolar volatile organic compounds (VOCs) is problematic for many applications. In this study, we show that modifying Si NW FETs with a silane monolayer having a low fraction of Si-O-Si bonds between the adjacent molecules greatly enhances the sensitivity toward nonpolar VOCs. This can be explained in terms of an indirect sensor-VOC interaction, whereby the nonpolar VOC molecules induce conformational changes in the organic monolayer, affecting (i) the dielectric constant and/or effective dipole moment of the organic monolayer and/or (ii) the density of charged surface states at the SiO(2)/monolayer interface. In contrast, polar VOCs are sensed directly via VOC-induced changes in the Si NW charge carriers, most probably due to electrostatic interaction between the Si NW and polar VOCs. A semiempirical model for the VOC-induced conductivity changes in the Si NW FETs is presented and discussed.

Correlated barrier hopping in ZnO nanorods

The ac conduction in ZnO nanorods has been investigated in the frequency range of 100 Hz−1 MHz and at various temperatures between 303 and 543 K. An agreement between experimental and theoretical results suggests that the ac conduction in ZnO nanorods can be successfully explained by Correlated Barrier Hopping model. PL spectrum gives the evidence of surface defects in ZnO nanorods which contribute to this type of conduction mechanism. The different physical parameters such as hopping distance, density of charged defect states, etc. are calculated from the experimental data.

Electronic and mechanical properties of the PdN: A first-principles study

The structural, electronic, and mechanical properties of 4d transition-metal mononitride, PdN, are investigated using the norm-conserving pseudopotentials within the local density approximation in the framework of the density-functional theory. We have considered four different crystal structures of PdN: (i) zinc-blende (ZB), (ii) rock-salt, (iii) cesium chloride, and (iv) wurtzite, and we have found the most stable structure to be ZB. The elastic constants, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, Young's modulus, shear modulus, Debye temperature, longitudinal, transverse, and average sound velocities are calculated for the most stable structure. Charge distributions and density of states are reported to understand the bonding character in the stable phases. The obtained results are compared with the other available theoretical data.

Experimental charge density study of (DBr-DCNQI) 2Cu for metallic phase by synchrotron X-ray diffraction

An accurate experimental charge density of (DBr-DCNQI) 2Cu in the metallic phase has been determined from the high resolution single-crystal diffraction data measured at one of the third generation synchrotron radiation X-ray sources, SPring-8. Two kinds of analytical method were used for determination of the experimental charge density. First, the maximum entropy method (MEM) was used for calculation of a total experimental charge density. Secondly, the multipolar refinement was used for calculation of the static deformation charge density, which represents the aspherical charge density in the molecules without thermal smearing effect. The charge densities indicating bonding electrons of DCNQI molecule were clearly revealed in the static deformation map. We estimated the valence charge for Cu ion by the Bader topological analysis. The determined value was +1.30(13)e, which is consistent with value in the previous studies.