The investigation of structural,electronic, elastic and thermodynamic properties of Gd1−xYxAuPb alloys: A first principle study

First principle calculations have been employed to investigate the effects of Y concentration, pressure and temperature on various properties of ${\mathrm{Gd}}_{1?x}{\mathrm{Y}}_x\mathrm{AuPb}$ ($x=0,0.25,0.5,0.75,1$) alloys using density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) is used to perform the calculated results of this paper. Phase stability of ${\mathrm{Gd}}_{1?x}{\mathrm{Y}}_x\mathrm{AuPb}$ alloys is studied using the total energy versus unit cell volume calculations. The equilibrium lattice parameters of these alloys are in good agreement with the available experimental results. The mechanical stability of ${\mathrm{Gd}}_{1?x}{\mathrm{Y}}_x\mathrm{AuPb}$ alloys is proved using elastic constants calculations. Also, the influence of Y concentration on elastic properties of ${\mathrm{Gd}}_{1?x}{\mathrm{Y}}_x\mathrm{AuPb}$ alloys such as Young's modulus, shear modulus, Poisson's ratio and anisotropy factor are investigated and analyzed. By considering both Pugh's ratio and Poisson's ratio, the ductility and brittleness of these alloys are studied. In addition, the total density of states and orbital's hybridizations of different atoms are investigated and discussed. Moreover, the effect of pressure and temperature on some important thermodynamic properties is investigated.     

TBOR-shaped electro-optic modulator with dual output based on double-layer graphene

We proposed an electro-optic modulator with two-bus one-ring (TBOR) structure to improve the extinction ratio and reduce insert loss. It has a dual output compared with one-bus one-ring structure. In addition, double-layer graphene makes it possible for the modulation in the visible to mid-infrared wavelength range. It shows that this new electro-optic modulator can present two switching states well with low insertion loss, high absorption and high extinction ratio. At $\lambda =1550\text{ nm}$, when the switching states are based on the chemical potential, ${\mu }_{\mathrm{c}}=0.38\text{ eV}$ and ${\mu }_{\mathrm{c}}=0.4\text{ eV}$, the insertion losses of both output ports are less than 2 dB, the absorption of the output port coupled via a micro-ring reaches 45 dB and the extinction ratio reaches 14 dB. When the refractive index of the dielectric material is 4.2, the applied voltage will be less than 1.2 V, thus can be used in low-voltage CMOS technology.     

Time-periodic quantum states of weakly interacting bosons in a harmonic trap

We consider quantum bosons with contact interactions at the Lowest Landau Level (LLL) of a two-dimensional isotropic harmonic trap. At linear order in the coupling parameter g, we construct a large, explicit family of quantum states with energies of the form $E_0+g{E}_1/4+O(g^2)$, where $E_0$ and $E_1$ are integers. Any superposition of these states evolves periodically with a period of $8\pi /g$ until, at much longer time scales of order $1/g^2$, corrections to the energies of order $g^2$ may become relevant. These quantum states provide a counterpart to the known time-periodic behaviors of the corresponding classical (mean field) theory.     

Exploring new insights in BAlN from evolutionary algorithms ab initio computations

BN-AlN alloys are potential candidates to achieve wide band gap material for ultraviolet device applications. By combing density functional theory and evolutionary structure predictions, we systematically explore the thermodynamic, mechanical, dynamical and optical properties of ${\mathrm{B}}_x{\mathrm{Al}}_{1?x}\mathrm{N}$ alloys. Through structure search, three compounds (cubic ($\mathrm{B}{\mathrm{Al}}_3{\mathrm{N}}_4$, and ${\mathrm{B}}_3\mathrm{Al}{\mathrm{N}}_4$, space group P-43m), and tetragonal ($\mathrm{B}\mathrm{Al}{\mathrm{N}}_2$, space group P-42m)) have been predicted. The calculated relative large formation enthalpies suggest that large miscibility gap exists in BAlN alloys. In addition, computed elastic constants and phonon show that these structures are mechanically and dynamically stable. From the state of the art LDA-1/2 we show that the direct band gap of BN-AlN evinces strong deviation from a linear dependence on B composition. We found -in particular- giant direct band gap bowing parameter of $b～11.6$ eV for the entire range of composition, where b parameter is found to be sensitive to composition x. From a detailed analysis of the physical origin of the optical gap bowing b, we found that structural and chemical contributions play the most significant effects behind the huge optical band gap bowing parameter of BAlN alloys.     

Exchange bias behavior and magnetocaloric effect in Ni2In-type Mn7Sn4 alloy

In this work, the exchange bias behavior and magnetocaloric effect have been studied in Mn₇Sn₄ alloy. The X-ray powder diffraction pattern recorded at room temperature indicates that the sample crystallizes in a single phase with Ni₂In-type hexagonal structure (space group $P{6}_3/\mathit{mmc}$). The maximum magnetic entropy change value across paramagnetic/ferrimagnetic transition is about 3.3 J kg⁻¹ K⁻¹ under the magnetic field change of ${\mu }_0\mathrm{\Delta }H=0\text{-}5\text{T}$. With further cooling, the reentrant spin-glass-like state is obtained below 150 K, for which the exchange bias effect has been observed. The exchange bias field is ∼7.8 mT and ∼6.7 mT at $T=10\text{K}$ when the cooling field is ${\mu }_0{H}_{\mathrm{CF}}=0.1\text{T}$ and 0.5 T, respectively. The magnetic behavior and the origin of exchange bias in Mn₇Sn₄ are discussed.     

Study of the q-Gaussian distribution with the scale index and calculating entropy by normalized inner scalogram

In this paper, we discuss a method based on wavelet analysis for the study of the q-index of the Gaussian distribution. We derive q-index from the scale index, $i_{\mathit{scale}}$, using the expression; $q\equiv 1+2i_{\mathit{scale}}$ where $i_{\mathit{scale}}$ is a wavelet based tool for measuring the degree of aperiodicity of a dynamical system in the range of $0\le i_{\mathit{scale}}\le 1$. We show that this expression gives consistent results with the numerical approach of q-Gaussian distribution which determines the degree of non-extensivity of a dynamical system in the range of $1<q<3$. We also suggest a new entropy calculation method based on the normalized inner scalogram for studying the chaotic characteristics of nonlinear dynamical systems.     

Monte Carlo study of the critical and the compensation behaviors of the double perovskite Sr2CrIrO6

The phase diagrams and magnetic properties of double perovskite $S{r}_{2}CrIr{O}_6$ have been studied by using Monte Carlo simulation based on the heat bath algorithm. The ground-state diagrams of the compound $S{r}_{2}CrIr{O}_6$ have been calculated for different combinations of system parameters. The diagrams obtained are very rich and they give an idea of all the most stable configurations. The effects of the exchange interactions and the crystal field on the phase diagrams and magnetic properties of the system have been examined. A number of interesting phenomena have been observed such as the compensation temperature, the first and second order phase transitions, the critical triple point and the terminal critical point.     

Composition law for the Cole-Cole relaxation and ensuing evolution equations

Physically natural assumption says that any relaxation process taking place in the time interval $[t_0,t_2]$, $t_2>t_0\ge 0$ may be represented as a composition of processes taking place during time intervals $[t_0,t_1]$ and $[t_1,t_2]$ where $t_1$ is an arbitrary instant of time such that $t_0\le t_1\le t_2$. For the Debye relaxation such a composition is realized by usual multiplication which claim is not valid any longer for more advanced models of relaxation processes. We investigate the composition law required to be satisfied by the Cole-Cole relaxation and find its explicit form given by an integro-differential relation playing the role of the time evolution equation. The latter leads to differential equations involving fractional derivatives, either of the Caputo or the Riemann-Liouville senses, which are equivalent to the special case of the fractional Fokker-Planck equation satisfied by the Mittag-Leffler function known to describe the Cole-Cole relaxation in the time domain.     

Structural and optical properties of cadmium magnesium zinc oxide (CdMgZnO) nanoparticles synthesized by sol–gel method

Nanoparticles of ${\mathrm{Cd}}_x{\mathrm{Mg}}_{0.12?x}{\mathrm{Zn}}_{0.88}\mathrm{O}$ $(0\le x\le 0.02)$ were synthesized by a simple sol gel route with the combination of chelating agents. Effect of cadmium on the phase, structural, morphological and optical properties of the synthesized nanoparticles has been studied and reported by using X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), Fourier transform infrared spectroscopy (FTIR) and UV–Vis diffuse reflectance spectroscopy (UV–vis DRS). The crystal size, lattice parameters, unit cell volume, X-ray density, inter-planar distances and bond length were obtained and analyzed from the XRD data. The X-ray analysis reveals the formation of a single phase with a hexagonal wurtzite structure, where an increase of the cell volume was achieved as the Cd content was increased as well. Synthesized nanoparticle were nearly spherical at nano-size regime and are loosely agglomerated as observed from the SEM analysis. EDX spectra of the composition confirmed the appropriate stoichiometric ratio. A fundamental absorption peak centered at 375 nm was observed from the UV–visible absorption spectra which shifted towards a higher wavelength correlating the narrowing of the energy band gap due to increase in Cd content. The structural adjustment from the IR spectra confirmed the stretching vibration of Zn–O in the ${\mathrm{Cd}}_x{\mathrm{Mg}}_{0.12?x}{\mathrm{Zn}}_{0.88}\mathrm{O}$ lattice with Cd content.     

Electrochemical behavior of Al2O3/Al composite coated Al electrodes through surface mechanical alloying in alkaline media

The behavior of $A{l}_2{O}_3/Al$ composite coated Al electrodes fabricated by surface mechanical alloying ‘SMA’ was studied. The work was accomplished using Cyclic voltammetry and electrochemical impedance spectroscopy (EIS) techniques in alkaline media $2MKOH$ were done at room temperature. Results show hydroxyl ions accumulate on the surface due to Al deformation micro cavities filling with $A{l}_2{O}_3$ until full charge blockage reached. A barrier cover layer development causing an increase of both resistance and capacitance as it becomes more stable and thinner with exposure time increase. Migrating hydroxyl ion inside micro cavity changed its composition from Al₂O₃ to stable tetrahedral $Al{\left(OH\right)}_4^{?}$ aluminate ions. Therefore future benefits could be reached by developing such surfaces having charge accumulation that enables environmental interaction.     

Co-thickness and oxidation states effect on magnetic anisotropy in Co/MgO heterostructure

Interfacial magnetism and magnetic anisotropy constant ($K_i$) in Co/MgO heterostructure have been studied using ab-initio density functional calculations. It is found that interfacial Co spin magnetic moment shows a strong interdependence on Co-O bond lengths and a reasonable spin-polarization of ～80% is established as a function of Co layers. Our results revealed a saturated positive (out-of-plane) $K_i$ of +2.80 mJ/m² at ≥12 Co layers (～1.6 nm Co thickness), which is associated with orbital magnetic moment difference in [100] and [001] direction along with a strong hybridization between $d_{xy}$ and $d_{x^2?y^2}$ orbitals through orbital angular momentum operator $\stackrel{?}{L_z}$. Furthermore, it is shown that the $K_i$ magnitude almost remains constant and weakens in the case of under- and over-oxidations in the interfacial MgO and Co layers, respectively. Interestingly, $K_i$ improved for oxygen migrated interface due to enhanced $d_{xy}$ and $d_{x^2?y^2}$ orbitals coupling. The disordered interfaces stability is checked by analyzing the formation energy. Hence, the present findings disclose that the higher Co thickness in ordered Co/MgO structure supports to out-of-plane [001] (positive) $K_i$, which could be useful for its technological implementation in high-density magnetic data storage devices with high thermal stability.