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.     

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.     

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.     

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.     

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.     

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.     

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.     

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.     

Electrical and material properties of hydrothermally grown single crystal (111) UO<Subscript>2</Subscript>

The semiconductor and optical properties of UO₂ are investigated. The very long drift carrier lifetimes, obtained from current–voltage I(V) and capacitance–voltage C(V) measurements, along with the well-defined optical properties provide little evidence of an abundance of material defects away from the surface region. Schottky barrier formation may be possible, but very much dependent on the choice of contact and surface stoichiometry and we find that Ohmic contacts are in fact favored. Depth resolved photoemission provided evidence of a chemical shift at the surface. Density functional theory, with the Heyd-Scuseria-Ernzerhof (HSE) functional, indicates a band gap of a 2.19 eV and an anti-ferromagnetic ground state. Ellipsometry measurements indicates at UO₂ is relatively isotropic with a band gap of approximately 2.0 eV band gap, consistent with theoretical expectations.     

Spectral and Scattering Theory of Space-cutoff Charged $${P(\varphi)_{2}}$$ Models

We consider in this paper space-cutoff charged \({P(\varphi)_{2}}\) models arising from the quantization of the non-linear charged Klein–Gordon equation:

$(\partial_{t}+\i V(x))^{2}\phi(t, x)+ (-\Delta_{x}+ m^{2})\phi(t,x)+ g(x)\partial_{\overline{z}}P(\phi(t,x), \overline{\phi}(t,x))=0,$

where V(x) is an electrostatic potential, g(x) ≥ 0 a space-cutoff, and \({P(\lambda, \overline{\lambda})}\) a real bounded below polynomial. We discuss various ways to quantize this equation, starting from different CCR representations. After describing the construction of the interacting Hamiltonian H we study its spectral and scattering theory. We describe the essential spectrum of H, prove the existence of asymptotic fields and of wave operators, and finally prove the asymptotic completeness of wave operators. These results are similar to the case when V = 0.

     

Modeling of Spin Hamiltonian Parameters for Vanadyl-Doped {\bf\hbox{K}_2\hbox{SO}_4{-}\hbox{Na}_2\hbox{SO}_4{-}\hbox{ZnSO}_4} Glass

A full ligand-field energy matrix diagonalization treatment for 3d ¹ ions in tetragonal symmetry is developed on the basis of the two spin?Corbit coupling parameter model, and the contributions of the spin?Corbit coupling of the ligand ions to the optical and electron paramagnetic resonance spectra are included. Spin Hamiltonian parameters of the tetragonal ${\rm V}^{4+}$ center in $\hbox{K}_2\hbox{SO}_4 {-} \hbox{Na}_2\hbox{SO}_4{-}\hbox{ZnSO}_4$ glass are calculated from the complete energy matrix diagonalization and the perturbation theory methods. The results calculated by both methods are not only close to each other but also in good agreement with the experimental values. Furthermore, the compressed defect structure of the ${\rm (VO_6)^{8-}}$ cluster is discussed.     

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.     

Static elliptic minimal surfaces in $$\hbox {AdS}_4$$

The Ryu–Takayanagi conjecture connects the entanglement entropy in the boundary CFT to the area of open co-dimension two minimal surfaces in the bulk. Especially in \(\hbox {AdS}_4\), the latter are two-dimensional surfaces, and, thus, solutions of a Euclidean non-linear sigma model on a symmetric target space that can be reduced to an integrable system via Pohlmeyer reduction. In this work, we construct static minimal surfaces in \(\hbox {AdS}_4\) that correspond to elliptic solutions of the reduced system, namely the cosh-Gordon equation, via the inversion of Pohlmeyer reduction. The constructed minimal surfaces comprise a two-parameter family of surfaces that include helicoids and catenoids in H\(^3\) as special limits. Minimal surfaces that correspond to identical boundary conditions are discovered within the constructed family of surfaces and the relevant geometric phase transitions are studied.     

A Chiang-type lagrangian in $$\mathbb {CP}^2$$

We analyse a monotone lagrangian in \(\mathbb {CP}^2\) that is hamiltonian isotopic to the standard lagrangian \(\mathbb {RP}^2\), yet exhibits a distinguishing behaviour under reduction by one of the toric circle actions, namely it intersects transversally the reduction level set and it projects one-to-one onto a great circle in \(\mathbb {CP}^1\). This lagrangian thus provides an example of embedded composition fitting work of Wehrheim–Woodward and Weinstein.     

Probing neutrino and Higgs sectors in $$\text{ SU(2) }_1 \times \text{ SU(2) }_2 \times \text{ U(1) }_Y $$ model with lepton-flavor non-universality

The neutrino and Higgs sectors in the \(\text{ SU(2) }_1 \times \text{ SU(2) }_2 \times \text{ U(1) }_Y \) model with lepton-flavor non-universality are discussed. We show that active neutrinos can get Majorana masses from radiative corrections, after adding only new singly charged Higgs bosons. The mechanism for the generation of neutrino masses is the same as in the Zee models. This also gives a hint to solving the dark matter problem based on similar ways discussed recently in many radiative neutrino mass models with dark matter. Except the active neutrinos, the appearance of singly charged Higgs bosons and dark matter does not affect significantly the physical spectrum of all particles in the original model. We indicate this point by investigating the Higgs sector in both cases before and after singly charged scalars are added into it. Many interesting properties of physical Higgs bosons, which were not shown previously, are explored. In particular, the mass matrices of charged and CP-odd Higgs fields are proportional to the coefficient of triple Higgs coupling \(\mu \). The mass eigenstates and eigenvalues in the CP-even Higgs sector are also presented. All couplings of the SM-like Higgs boson to normal fermions and gauge bosons are different from the SM predictions by a factor \(c_h\), which must satisfy the recent global fit of experimental data, namely \(0.995<|c_h|<1\). We have analyzed a more general diagonalization of gauge boson mass matrices, then we show that the ratio of the tangents of the W–\(W'\) and Z–\(Z'\) mixing angles is exactly the cosine of the Weinberg angle, implying that number of parameters is reduced by 1. Signals of new physics from decays of new heavy fermions and Higgs bosons at LHC and constraints of their masses are also discussed.     

Percolation and the electron–electron interaction in an array of antidots

A square lattice of microcontacts with a period of 1 μm in a dense low-mobility two-dimensional electron gas is studied experimentally and numerically. At the variation of the gate voltage V _g , the conductivity of the array varies by five orders of magnitude in the temperature range T from 1.4 to 77 K in good agreement with the formula σ(V _g ) = (V _g ?V _g ^* (T))^β with β = 4. The saturation of σ(T) at low temperatures is absent because of the electron–electron interaction. A random-lattice model with a phenomenological potential in microcontacts reproduces the dependence σ(T, V _g ) and makes it possible to determine the fraction of microcontacts x(V _g , T) with conductances higher than σ. It is found that the dependence x(V _g ) is nonlinear and the critical exponent in the formula σ ∝ ? (x - 1/2) ^t in the range 1.3 < t(T, V _g ) < β.     

Study of the weak annihilation contributions in charmless $$\varvec{B_s\rightarrow VV}$$ decays

In this paper, in order to probe the spectator-scattering and weak annihilation contributions in charmless \(B_s\rightarrow VV\) (where V stands for a light vector meson) decays, we perform the \(\chi ^2\)-analyses for the endpoint parameters within the QCD factorization framework, under the constraints from the measured \(\bar{B}_{s}\rightarrow \) \(\rho ^0\phi \), \(\phi K^{*0}\), \(\phi \phi \) and \(K^{*0}\bar{K}^{*0}\) decays. The fitted results indicate that the endpoint parameters in the factorizable and nonfactorizable annihilation topologies are non-universal, which is also favored by the charmless \(B\rightarrow PP\) and PV (where P stands for a light pseudo-scalar meson) decays observed in previous work. Moreover, the abnormal polarization fractions \(f_{L,\bot }(\bar{B}_{s}\rightarrow K^{*0}\bar{K}^{*0})=(20.1\pm 7.0)\%,(58.4\pm 8.5)\%\) measured by the LHCb collaboration can be reconciled through the weak annihilation corrections. However, the branching ratio of \(\bar{B}_{s}\rightarrow \phi K^{*0}\) decay exhibits a tension between the data and theoretical result, which dominates the contributions to \(\chi _\mathrm{min}^2\) in the fits. Using the fitted endpoint parameters, we update the theoretical results for the charmless \(B_s\rightarrow VV\) decays, which will be further tested by the LHCb and Belle-II experiments in the near future.     

Global Well-Posedness of the Energy-Critical Defocusing NLS on $${\mathbb{R} \times \mathbb{T}^3}$$

We prove global well-posedness in H ¹ for the energy-critical defocusing initial-value problem \({(i\partial_t+\Delta_x)u=u|u|^2,\quad u(0)=\phi,}\) in the semiperiodic setting \({x\in\mathbb{R} \times \mathbb{T}^3}\) .     

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.     

Exotic tetraquark states with the $$qq\bar{Q}\bar{Q}$$ configuration

In this work, we study systematically the mass splittings of the \(qq\bar{Q}\bar{Q}\) (\(q=u\), d, s and \(Q=c\), b) tetraquark states with the color-magnetic interaction by considering color mixing effects and estimate roughly their masses. We find that the color mixing effect is relatively important for the \(J^P=0^+\) states and possible stable tetraquarks exist in the \(nn\bar{Q}\bar{Q}\) (\(n=u\), d) and \(ns\bar{Q}\bar{Q}\) systems either with \(J=0\) or with \(J=1\). Possible decay patterns of the tetraquarks are briefly discussed.