Ab-initio calculations of structural,phonon and thermal properties of $$\hbox {Al}_x \hbox {Ga}_{1-x} \hbox {As}$$ alloy

We provide the energy spectrum of an electron in a degenerately doped semiconductor of parabolic band. Knowing the energy spectrum, the density-of-states (DOS) functions are obtained, considering the Gaussian distribution of the potential energy of the impurity states, showing a band tail in them e.g., energy spectrum and density-of-states. Therefore, Fermi integrals (FIs) of DOS functions, having band tail, are developed by the exact theoretical calculations of the same. It is noticed that with heavy dopings in semiconductors, the total FI demonstrates complex functions, containing both real and imaginary terms of different FI functions. Their moduli possess an oscillatory function of \(\eta \) (reduced \(\hbox {Fermi energy} = E_{\mathrm{f}}/k_{\mathrm{B}}T\), \(k_{\mathrm{B}}\) is the Boltzmann constant and T is the absolute temperature) and \(\eta _{e}\) (impurity screening potential), having a series solutions of confluent hypergeometric functions, \(\Phi (a, b; z)\), superimposed with natural cosine functions of angle \(\theta \). The variation of \(\theta \) with respect to \(\eta \) indicated a resonance at \(\eta =1.5\). The oscillatory behaviour of FIs show the existence of ‘band-gaps’, both in the real as well as in the forbidden bands as new band gaps in the semiconductor.     

X-ray spectra and valence states of cations in nanostructured half-doped $$\hbox {La}_{0.5}\hbox {Ca}_{0.5}\hbox {MnO}_{3}$$ manganite

Soft X-ray absorption (XAS) and emission (XES) spectroscopies were applied to determine valence states of manganese ions in nanostructured powder of half-doped \(\hbox {La}_{0.5}\hbox {Ca}_{0.5}\hbox {MnO}_{3}\) manganite obtained by milling in a ball mill. XAS spectra were measured both in surface-sensitivity total electron-yield and in bulk-sensitivity total fluorescence-yield modes. O K\(_{\upalpha }\) XES and O 1s XAS spectra characterized the occupied and unoccupied partial O 2p densities of states are compared with band-structure calculations made using the TB-LMTO-ASA codes. Experimental Mn 2p, Ca 2p, and La 3\(d\) XAS spectra are compared with results of crystal field atomic multiplet calculations. For the nanostructured system of \(\hbox {La}_{0.5}\hbox {Ca}_{0.5}\hbox {MnO}_{3}\), concentrations of Mn\(^{4+}\) ions are found to be increased with increasing the time of milling.     

Characterization of the current-induced resistive spots in superconducting \hbox {YBa}_{2} \hbox {Cu}_{3} \hbox {O}_{7} strips

For over a decade, ultrathin superconducting films have been developed for the detection of single photons at optical or near infrared frequencies, with competitive performances in terms of quantum efficiency, speed, and low dark count rate. In order to avoid the requirement of helium refrigeration, we consider here the use of high temperature materials, known to achieve very fast responsiveness to laser irradiation. We excite thin filaments of the cuprate \(\hbox {YBa}_{2} \hbox {Cu}_{3} \hbox {O}_{7}\) by rectangular pulses of supercritical current so as to produce either a phase-slip centre (PSC) or a normal hot spot (HS), according to the temperature and the current amplitude selected. That procedure provides information about the maximum bias current to be used in a particle detector, about the return current back to the quiescent state after excitation, and about the rate of growth and decay of a HS. We also measure the time of PSC nucleation. A unique feature of that approach is to provide the rate of heat transfer between the film and its substrate at whatever temperature, in the superconducting state, in the practical conditions of operation.     

Magnetic interactions and electronic structure of $$\hbox {Pt}_{2}\hbox {Mn}_{1-x}\hbox {Y}_{x} \hbox {Ga (Y = Cr and Fe)}$$ system: An ab-initio calculation

Structural, optical, electrical conductivity and dielectric relaxation properties of bulk 4-amino-3-mercapto-6-(2-(2-thienyl)vinyl)-1,2,4-triazin-5(4H)-one donor (AMT) are studied. The structure of AMT in its powder form was analysed by X-ray diffraction (XRD), infrared spectroscopy (FT-IR) and atomic force microscopy (AFM). AC measurements (impedance, capacitance and phase angle) are done over the temperature range 303–373 K and in the frequency range from 42 Hz to 5 MHz. Analytical approaches for the experimental results of the σ _AC(ω, T) and the temperature behaviour of the frequency exponent show that the correlated barrier hopping (CBH) model is a good model to explain the AC electrical conductivity of bulk AMT organic semiconductor material. Application of the dielectric modulus formulism gives a simple method for evaluating the activation energy of the dielectric relaxation. The activation energy from the DC conductivity and the relaxation time are quite similar suggesting a hopping mechanism for AMT. The optical band gap of AMT is investigated using spectrophotometric measurement of transmittance at normal incidence of light in the wavelength range 300–1100 nm.     

Effect of temperature on $$\mathbf{In}_{{\varvec{x}}} \mathbf{Ga}_{1-{{\varvec{x}}}} \mathbf{As}/\mathbf{GaAs}$$ quantum dots

Analytical solution of the Dirac equation for the modified Pöschl–Teller potential and trigonometric Scarf II non-central potential for spin symmetry is studied using asymptotic iteration method. One-dimensional Dirac equation consisting of the radial and angular parts can be obtained by the separation of variables. By using asymptotic iteration method, the relativistic energy equation and orbital quantum number (l) equation can be obtained, where both are interrelated. Relativistic energy equation is calculated numerically by the Matlab software. The increase in the radial quantum number n _r causes a decrease in the energy value, and the wave functions of the radial and the angular parts are expressed in terms of hypergeometric functions. Some thermodynamical properties of the system can be determined by reducing the relativistic energy equation to the non-relativistic energy equation. Thermodynamical properties such as vibrational partition function, vibrational specific heat function and vibrational mean energy function are expressed in terms of error function.     

Structural and optical characteristics of Ce,Nd, Gd,and Dy-doped $$\hbox {Al}_{2}\hbox {O}_{3}$$ thin films

In a quantum harmonic oscillator (QHO), the energy of the oscillator increases with increased frequency. In this paper, assuming a boundary condition that the product of momentum and position, or the product of energy density and position remains constant in the QHO, it is established that a particle subjected to increasing frequencies becomes gradually subtler to transform into a very high dormant potential energy. This very high dormant potential energy is referred to as ‘like-potential’ energy in this paper. In the process a new wave function is generated. This new function, which corresponds to new sets of particles, has scope to raise the quantum oscillator energy (QOE) up to infinity. It is proposed to show that this high energy does not get cancelled but remains dormant. Further, it is proposed that the displacement about the equilibrium goes to zero when the vibration of the oscillator stops and then the QOE becomes infinity – this needs further research. The more the QOE, the greater will be the degree of dormancy. A simple mathematical model has been derived here to discuss the possibilities that are involved in the QHO under the above-mentioned boundary conditions.     

Preliminary studies of the Raman spectra of \hbox {Ag}_{2}\hbox {Te}\hbox { and }\hbox {Ag}_{5}\hbox {Te}_{3}

The theoretical calculations indicated that the monoclinic low-temperature phase of silver telluride $(\upbeta \hbox {-Ag}_{2}\hbox {Te})$ is a new binary topological insulator with highly anisotropic single Dirac cone surface. We obtained $\upbeta \hbox {-Ag}_{2}\hbox {Te}$ crystal ingots containing few grains by the Bridgman method. We also deposited thin films of tellurium, $\hbox {Ag}_{5}\hbox {Te}_{3}\hbox { and }(\hbox {Te+Ag}_{5}\hbox {Te}_{3})$ by thermal evaporation method. The Raman spectra of $\upbeta \hbox {-Ag}_{2}\hbox {Te}$ , tellurium and $\hbox {Ag}_{5}\hbox {Te}_{3}$ were measured at three excitation wave lengths: 633, 515 and 488 nm. The Raman active modes of $\upbeta \hbox {-Ag}_{2}\hbox {Te}$ , tellurium and $\hbox {Ag}_{5}\hbox {Te}_{3}$ are situated at frequencies below 300  $\hbox {cm}^{-1}$ while vibrations of other phases appear at higher frequencies.     

First-principle calculations of structural,electronic, optical,elastic and thermal properties of $$\hbox {MgXAs}_{2}$$ ($$\hbox {X}=\hbox {Si}, \hbox {Ge}$$X=Si,Ge) compounds

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite \(\hbox {MgXAs}_{2}\) (\(\hbox {X}=\hbox {Si}, \hbox {Ge}\)) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke–Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, \(C_{11}\), \(C_{12}\), \(C_{13}\), \(C_{33}\), \(C_{44}\) and \(C_{66 }\) are evaluated. The effects of temperature and pressure on some macroscopic properties of \(\hbox {MgSiAs}_{2}\) and \(\hbox {MgGeAs}_{2}\) are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.     

Structural characterization of Mg substituted on A/B sites in $$\hbox {NiFe}_2\hbox {O}_4$$ nanoparticles using autocombustion method

A compact quantitative model based on oxide semiconductor interface density of states (DOS) is proposed for Al_0.25Ga_0.75N/GaN metal oxide semiconductor high electron mobility transistor (MOSHEMT). Mathematical expressions for surface potential, sheet charge concentration, gate capacitance and threshold voltage have been derived. The gate capacitance behaviour is studied in terms of capacitance–voltage (CV) characteristics. Similarly, the predicted threshold voltage (V _T) is analysed by varying barrier thickness and oxide thickness. The positive V _T obtained for a very thin 3 nm AlGaN barrier layer enables the enhancement mode operation of the MOSHEMT. These devices, along with depletion mode devices, are basic constituents of cascode configuration in power electronic circuits. The expressions developed are used in conventional long-channel HEMT drain current equation and evaluated to obtain different DC characteristics. The obtained results are compared with experimental data taken from literature which show good agreement and hence endorse the proposed model.     

Electro-optic response of metal halide $$\hbox {CsPbI}_3$$: A first-principles study

In this work, we have obtained energy levels and charge radius for the β-stability line nucleus, in relativistic shell model. In this model, we considered a close shell for each nucleus containing double magic number and a single nucleon energy level. Here we have taken ⁴¹Ca with a single neutron in the ⁴⁰Ca core as an illustrative example. Then we have selected the Eckart plus Hulthen potentials for interaction between the core and the single nucleon. By using parametric Nikiforov–Uvarov (PNU) method, we have calculated the energy values and wave function. Finally, we have calculated the charge radius for ¹⁷O, ⁴¹Ca, ⁴⁹Ca and ⁵⁷Ni. Our results are in agreement with experimental values and hence this model can be applied for similar nuclei.     

Low-energy electron impact cross-sections and rate constants of $$\hbox {NH}_2$$

In this paper, we have studied the anisotropic and homogeneous Bianchi type-VI ₀ Universe filled with dark matter and holographic dark energy components in the framework of general relativity and Lyra’s geometry. The Einstein’s field equations have been solved exactly by taking the expansion scalar (??) in the model is proportional to the shear scalar (σ). Some physical and kinematical properties of the models are also discussed.     

Influence of structural and doping parameter variations on Si and $$\hbox {Si}_{1-x}$$$$\hbox {Ge}_{x}$$Gex double gate tunnel FETs: An analysis for RF performance enhancement

In this paper, we propose a stochastic evolution of the early Universe which can lead to a fractal correlation in galactic distribution in the Universe. The stochastic equation of state, due to fluctuating creation rates of various components in a many-component fluid, leads to a fluctuating expansion rate for the Universe in the early epochs. It provides persistent fluctuations in the number count vs. apparent magnitude relation, as expected from the observation of a fractal distribution of the galaxies. We also present a stochastic evolution of density perturbations in the early Universe.     

Electronic structure and optical properties of prominent phases of $$\hbox {TiO}_{2}$$: First-principles study

We present the properties of the C-parameter as an event-shape variable. We calculate the coupling constants in the perturbative and also in the non-perturbative parts of the QCD theory, using the dispersive as well as the shape function models. By fitting the corresponding theoretical predictions to our data, we find \(\alpha _{\mathrm {s}} (M_{Z^{0}})\) = 0.117 ± 0.014 and α ₀(μ _I ) = 0.491 ± 0.043 for dispersive model and \(\alpha _{\mathrm {s}} (M_{Z^{0}})\) = 0.124 ± 0.015 and λ ₁ = 1.234 ± 0.052 for the shape function model. Our results are consistent with the world average value of \(\alpha _{\mathrm {s}} (M_{Z^{0}})\) = 0.118 ± 0.002. All these features are explained in the main text.     

Density functional study of $$\hbox {AgScO}_2$$: Electronic and optical properties

Dielectric relaxation studies of binary (jk) polar mixtures of tetrahydrofuran with N-methyl acetamide, N,N-dimethyl acetamide, N-methyl formamide and N,N-dimethyl formamide dissolved in benzene(i) for different weight fractions (w _{j k} ’s) of the polar solutes and mole fractions (x _j ’s) of tetrahydrofuran at 25 ^°C are attempted by measuring the conductivity of the solution under 9.90 GHz electric field using Debye theory. The estimated relaxation time (τ _{j k} ’s) and dipole moment (μ _{j k} ’s) agree well with the reported values signifying the validity of the proposed methods. Structural and associational aspects are predicted from the plot of τ _{j k} and μ _{j k} against x _j of tetrahydrofuran to arrive at solute–solute (dimer) molecular association upto x _j =0.3 of tetrahydrofuran and thereafter solute–solvent (monomer) molecular association upto x _j =1.0 for all systems except tetrahydrofuran + N,N-dimethyl acetamide.     

Rapid communication: $$K_{S}^{0}$$ Production from beryllium target using 120 $$\hbox {GeV}/\hbox {c}$$GeV/c protons beam interactions at the MIPP experiment

We have measured the cross-section for the \(K_{S}^{0}\) production from beryllium target using 120 \(\hbox {GeV}/\hbox {c}\) protons beam interactions at the main injector particle production (MIPP) experiment at Fermilab. The data were collected with target having a thickness of 0.94% of the nuclear interaction length. The \(K_{S}^{0}\) inclusive differential cross-section in bins of momenta is presented covering momentum range from \(0.4\,\hbox {GeV}/\hbox {c}\) to \(30\,\hbox {GeV}/\hbox {c}\). The measured inclusive \(K_{S}^{0}\) production cross-section amounts to \(39.54\pm 1.46\delta _{\mathrm {stat}}\pm 6.97\delta _{\mathrm {syst}}\) mb and the value is compared with the prediction of FLUKA hadron production model.     

Diffusion processes of trimers on missing row surfaces: \mathrm{Cu }_{3}/\mathrm{Ag }(110) and \mathrm{Ag }_{3}/\mathrm{Cu }(110)

A semi-empirical potential according to the embedded atom, has been applied to investigate the diffusion of trimers by computing the energy barriers for different mechanisms. Our attention was more focused on the leapfrog process which is likely to occur on missing row surfaces. The activation barriers of this mechanism are calculated using drag method at 0K. These barriers are found to be 0.64 and 0.68 eV for hopping out the channel for $\mathrm{Cu }_{3}/\mathrm{Ag }(110) \mathrm{and Ag }_{3}/\mathrm{Cu }$ (110) respectively. While for hopping down at the other side they are about 0.42 and 0.32 eV. Moreover, a deep metastable position is observed during leapfrog diffusion leading to some spectacular trimer motion. At high temperature and essentially for $\mathrm{Cu }_{3}/\mathrm{Ag }$ (110), we also observed a competition between leapfrog process and concerted jump mechanism with a deformation of trimer geometry. Implications of these findings are briefly discussed.     

Mag netic properties of $$\hbox{Ni}_{13- n}\hbox{Al}_ n$$ clusters with n = 0–13

We report the magnetic properties of small Ni_13-nAl_n\hbox{Ni}_{13-n}\hbox{Al}_n clusters with n = 0–13 calculated in the framework of density functional theory. The cluster magnetic moment decreases with the sequential substitution of Ni by Al atoms, which can be attributed to a greater degree of hybridization that forces the pairing of the electrons in the molecular orbitals of Ni and Al. For Ni₇Al₆, the complete quenching of the cluster magnetic moment appears to be due to the antiferromagnetic alignment of atomic spins as revealed by the spin density plots.     

The Lie algebra $$\mathfrak{s}\mathfrak{l}_2 (\mathbb{F})$$ and quasi-deformations

The Lie algebra is “deformed” using twisted derivations satisfying a twisted Leibniz rule. Some particular algebras appearing in this deformation scheme are discussed. Presented at the International Colloquium “Integrable Systems and Quantum Symmetries”, Prague, 16–18 June 2005. Supported by the Liegrits network Supported by the Crafoord foundation