In this work, we show a line-shape analysis of the resonant Raman scattering spectrum of un-doped CdTe single crystal. We found that the main peak correspondent to the longitudinal-optic (LO) phonon mode is asymmetrically broadened toward the high-frequency side. We attributed this asymmetry to an electron-phonon coupling effect, which was demonstrated using a Fano-type function to describe the spectrum

A core/shell geometric structure is described by ferrimagnetic mixed spin square Blume-Capel Ising nanowire, using MMFM, i.e., molecular mean field method, or rather self-consistent field theory. In this model, antiferromagnetic forms are allowed to spin interactions, i.e. the nearest neighbors. We tested the influence of crystal and external magnetic fields on a ferrimagnetic mixed spin-1 and spin-5/2

We studied the electronic and optical properties of S-doped, Mn-doped, and S/Mn-codoped SrTiO3 by means of full-potential linearized augmented plane wave method within the density functional theory in its generalized gradient approximation (GGA). Our aim is to explain the physical and chemical origin of the photocatalytic activity observed in experiments under visible light for the monodoping systems

An iron chalcogenide sample with nominal composition FeTe0.5Se0.5 was synthesized following a solid-state reaction route. X-ray diffraction followed by Rietveld analysis were used for verifying the phase content. Using the field of an 11.7 T magnet textured samples, having the c axes parallel with and normal to the sample surface, were made. 57Fe Mössbauer spectroscopy in transmission geometry was

We replaced Pb with nontoxic Cu metal for lead-free perovskite solar cells and investigated their potential for solar cell applications. The ionic dynamics of the NH3(CH2)2NH3CuCl4 crystal are investigated as a function of temperature, with a focus on the role of the NH3(CH2)2NH3+ cation. This investigation was conducted by 1H and 13C MAS NMR experiments. The contributions to the NMR chemical shifts

Metal Cu/C nanocomposites were prepared by a facile one-step encapsulation process and then annealing the mixture of organic carbon compound and metal nitrate. Morphology detection indicated that Cu nanoparticles were uniformly anchored in the porous carbon matrix. An electromagnetic (EM) wave absorption of Cu/C nanocomposites with various mass proportions of porous carbon was performed in the frequency

Iridates of the pyrochlore A2Ir2O7 family are interesting materials whose low-temperature properties depend sensitively on the A/Ir ratio. Due to specific difficulties, namely: (i) the volatile nature of IrO2 above 1323 K, and (ii) slow reaction kinetics between IrO2 and A2O3 below 1323 K (where A is a members of the lanthanide series), it is a formidable challenge to prepare phase pure and stoichiometric

The mechanical, thermal and optical properties of newly predicted tetragonal NaGaS2 are reported by first-principle DFT calculations. In order to prove the reliability of the calculation method, we also calculated these properties of AgGaS2. The obtained values of AgGaS2 are in good accord with the existing experimental and theoretical data. The analysis of the elastic constants and modulus, anisotropy

Fluorinated phosphorene exhibits very important functional properties which make it possible for the applications of phosphorene in nanoelectronic and photoelectronic fields. Here, using first-principles calculations, the mechanism of the stability of difluorphosphorane (PF2) is studied. It is confirmed that F-2p electrons play the most important role in the structural stability of PF2. The strain-stress

The double perovskites GdBaCo2O5.5 (GBCO) is candidate cathode materials for application in intermediate temperature solid oxide fuel cells (IT-SOFCs), attributing to excellent electrical conduction properties and oxidation activity. The electronic structure and the oxygen adsorption at BaO terminated surface of GBCO are investigated using projector augmented-wave (PAW) method based on spin-polarized

The effects of B-site Vanadium (V) doping on the structural, magnetic and magnetocaloric properties of double perovskite compound Ba2FeMoO6 were investigated. The Ba2FeMo1-xVxO6 (0.0 ≤ x ≤ 0.4) samples were synthesized using the conventional solid state reaction method and were observed to crystallize in the cubic phase with space group Fm-3m using the X-ray diffraction pattern of the material. The

The structural, mechanical, electronic and thermodynamic properties of cubic TiC compounds under different pressures have been investigated by using the first principles method. The cubic TiC compounds still maintains bcc lattice under the pressure up to 170 GPa, and the lattice constants decrease with the increasing pressure. The strength of cubic TiC compounds can be improved by the increasing pressure

The influences of four different types of atoms (H, F, Cl and Br) on the elastic and plastic properties of antimonene nanosheet are investigated in this paper using the density functional theory. For this purpose, the SIESTA software is used. It is concluded that Young's modulus of the antimonene nanosheet under the uniaxial strain and bulk modulus under the biaxial strain significantly decreases by

Upon using 2-dimensional (2D) materials as electrodes for Li-ion batteries, strain will be produced due to mechanical factors and Li-intercalation reactions, which changes the intrinsic Li-ion storage performance of the 2D electrodes. In this paper, we investigate the effect of strain on the Li-storage performance of 2D MXenes V2C and Nb2C from density functional theory calculations. The Li-adsorption

We have conducted ab initio pseudopotential calculations with and without spin orbit coupling on the physical properties of LiGa2Rh in order to explain the formation of superconductivity. Although the inclusion of spin orbit coupling lifts the degeneracies of electronic bands, its influence remains small near the Fermi level. The elastic calculations reveal that this Heusler superconductor is ductile

During the last decade, III-VI layered semiconductors (GaSe, InSe, GaS, etc.) have emerged as potential candidates for various applications, such as FET and optoelectronic devices. The properties of this class of layered materials are strongly dependent on their structure, and the existence of different polytypes makes it necessary the identification of the structural phase. In this work, we have performed

The properties of the multi-field coupling phonon-polaritons in magneto-electro-elastic metamaterials are studied theoretically on the base of the theory of the phonon-polaritons in the piezoelectric superlattices. The mechanism for multi−field coupling is analyzed. We discuss the factors that influence the properties of the multi−field coupling phonon-polaritons. We also study the negative magnetic

The site occupancy, lattice misfit and elastic modulus of Ni-based single crystal superalloys are investigated by combining the first principles exact muffin-tin orbital method and coherent-potential approximation. The site preference of alloying elements in γ′-Ni3Al can be classified into four types: Co, Fe, Ru and Ir occupy Ni site or Cr, Mo, Re, Ti, V occupy Al anti-site (namely alloying elements

In this work, we study the dielectric properties of a mixed spins (S = 5/2 and σ = 2) and (σ = 5/2 and S = 2) with Blume Capel model in a nanotube structure via Monte Carlo simulations for a several sizes. We start by discussing the ground state phase diagrams corresponding to several physical parameters. Then the polarizations have been analyzed. Besides, we explore the polarization behavior under

Topological nodal line semimetals with protected 1-D Fermi lines have continuously attracted great interest. In this study, based on first-principles calculations, we demonstrate that type-I and type-II nodal lines can coexist in the dynamically stable monolayer TiBF. Both types of nodal lines are protected by mirror symmetry in the absence of spin-orbital coupling. Besides, we find that the closed

Sapphire-supported hBN films of different thicknesses are grown using metalorganic vapour phase epitaxy technique by following a flow modulation scheme. Though these wafer-scale films are potential candidates for real device applications, they exhibit wrinkling. The wrinkles are a key signature of strain distribution in the films. We utilized Raman imaging to study the residual strain distribution

The λ-N2, a low-temperature, high-pressure (LTHP) molecular solid nitrogen, exhibits an exceptionally wide range of P-T stability. In this letter, six separate P-T paths are used to probe the formation condition and phase stability of the λ-N2, and the phase stability boundary has been reevaluated based on our Raman observations. The vibrational modes for λ-N2 have been studied by analyzing the local

A ferroelectric polarization field electric-double-layer transistor based on the PbZr0·2Ti0·8O3 (PZT)/Nd0.3Sm0.25Sr0·45MnO3 (NSSMO) structure gated by ionic-liquid was established. The electrostatic modulation on the NSSMO channel was performed by applying electric field, while the respective non-volatile field effect upon the polarization field of PZT was investigated. Interestingly, a nonvolatile

We investigate the effects of Cr doping on the superconductivity and magnetism of layered compound FeTe0·8S0.2, and find evidences for coexistence of ferromagnetism and superconductivity in the Cr-doped system. X-ray diffraction (XRD) spectra suggest that Cr dopants in Fe1-xCrxTe0.8S0.2 for x = 0.02, 0.04 and 0.06 primarily enter the sites in-between the FeTe1-ySy (0 < y ≤ 0.2) layers. Magnetic measurements

By using non-equilibrium molecular dynamics simulations, we investigated the impacts from nitrogen doping on the thermal conductivity of bilayer graphene. The results show thermal conductivity of nitrogen-doped bilayer graphene in plane directions are significantly reduced with the increase of nitrogen doping concentration. However, the variation of thermal conductivity with changes in temperature

The electronic properties of MoS2 monolayer with various levels of Mn incorporation are investigated using the Heyd-Scuseria-Enrzerhof hybrid functional. Four Mn doping concentrations are considered: 2.78%, 6.25%, 11% and 25%. Results show that, with the increasing Mn doping, the Mn-induced intermediate band (IB) ranges from the localized to dispersive states, effectively acting as a stepping stone

Extensive Monte Carlo simulations have been carried out to investigate the exchange bias effect in ferromagnet/antiferromagnet system where bond dilution is introduced into the interface coupling. The bias field and its blocking temperature are enhanced by the interface bond dilution, suggesting a novel way to tune the exchange bias effect for spintronics applications. By investigating the interfacial

The structural, electronic, magnetic and magnetocaloric properties of metallic anti-perovskite Mn3InC compound are investigated using several theoretical methods such as: Ab-initio calculations and Monte Carlo simulations. Ternary manganese compounds Mn3InC have the cubic perovskite crystal structure, in which the Mn atoms are located at the face centered positions, the In atoms on the cubic corners

Using density functional theory calculations, the structural and electronic properties of the melt-castable energetic materials of bis-oxadiazole-bis-methylene dinitrate (BODN) were studied. The calculated lattice parameters, molecular geometry and band gap by the semi-empirical dispersion (Grimme) corrected generalized gradient approximation functional of Perdew-Burke-Ernzerhof (GGA-PBE-G06) are in

In this paper, photoresistive properties in pristine and homogeneously boron and nitrogen doped semiconducting single-walled carbon nanotubes is studied. The calculations are based on density function theory in combination with Non-Equilibrium Greens Function formalism. The resistance in the SWCNT models is found to decrease with the increasing flux levels. At low electrode voltages, nitrogen doped

A ferrimagnetic mixed spin square Blume-Capel Ising nanowire system on spin-1 core and spin-3/2 outer shell have been investigated. The general formula for the temperature dependence of the equilibrium magnetization of the system is presented. The ferrimagnetic core-shell nanosystem shows a compensation point when the exchange interactions are changed for different values of the single-ion anisotropies

The study of half-metallic behavior, thermoelectric properties and thermodynamic stability of the new quaternary PdZrTiAl Heusler were carried out based on the Density Functional Theory (DFT) calculations. The generalized gradient approximation with Tran-Blaha potential (GGA + mbJ) was utilized to treat the exchange-correlation energy for the calculations of electronic structures. More accurate results

The thermal entanglement in the spin-1 two-dimensional Heisenberg antiferromagnetic chain, with ion-single anisotropy, square lattice and in the neighborhood of critical anisotropy Dc is studied employing Schwinger bosons. In particular, we discuss the effect of the variation of the critical anisotropy Dc that separates the topological order of vortices for DDc,

Transport properties of irradiated graphene (electrical conductivity and mobility) are numerically investigated using the real-space Kubo formalism. A micrometer-sized system consisting of millions of atoms with nanopores of various sizes and concentrations is described. Electrical conductivity and mobility as a function of carrier (hole) density are calculated to provide possible comparisons with

GaAsSb based materials have become the promising system for infrared semiconductor lasers and detectors. In this article, the strain, energy band structures and photoluminescence (PL) of GaAs0.92Sb0.08/Al0.3Ga0.7As strained quantum wells (QWs) grown with molecular beam epitaxy are systematically analyzed both theoretically and experimentally. The theoretical results are derived by Kane’s model and

We study the Ruderman-Kittle-Kasuya-Yosida (RKKY) interaction in doped both armchair and zigzag nanotubes. The effects of both gap parameter and electron doping on RKKY interaction have been addressed. RKKY interaction for traverse components of localized spins as a function of distance between localized moments has been analyzed. In order to calculate the exchange interaction along arbitrary direction

There are lots of efforts on the investigate for high-temperature superconductors in hydrogen-rich system, since the LaH10 (250–260 K) and SH3 (203 K) compounds smashed the record for superconducting temperatures above 200 K. In this study, as a result of extensive simulations, we propose several unreported thorium hydrides under pressures, using our in-house developed CALYPSO structure searching method

We present theoretical and experimental investigations on the electronic and magnetic properties of the Mn2+δCo0.5-δV0.5Al (δ = 0 ÷ 0.08) and Mn2+zCo0.5V0.5-zAl (z = −0.14 ÷ 0.08) Heusler alloys. The electronic band structure calculations by the Korringa-Kohn-Rostoker (KKR) Green's function method show the dependence of the total spin moment on the preferential site occupation for different crystal

The effect of hydrostatic pressure on the martensitic transformation and magnetocaloric effect has been systematically studied in Mn44.7Ni43.5Sn11.8 ribbons. The melt-spun ribbons crystallize along the [400] direction, which is perpendicular to the surface of the ribbon. The martensitic transformation temperatures shift from 266.5 K to 281.0 K by applying hydrostatic pressure of 0.75GPa. Under the

Spin polarization, when induced in a non-ferromagnetic material, can change the underlying material behavior especially if the spin diffusion length is of the same order as the sample dimension such as thickness. In this study, we experimentally demonstrate thermal hysteretic behavior induced by spin polarization in Ni80Fe20 (10 nm)/Au (100 nm) bilayer freestanding sample. The thermal hysteresis behavior

Coupling effects among spin, charge, and lattice in a strongly correlated system are critical for next generation spintronic and data storage devices. However, the complex effects are elusive and difficult to distinguish their contributions to polarization modulation. Here we tailored the polarization by co-doping of non-magnetic Y and Eu at A-sites in DyMn2O5. The structure, specific heat, magnetism

In this study, we show that fine manipulation of sound waves can be achieved through lossy acoustic gradient-index metasurfaces by utilizing the energy losses. This work, provides a practical route for achieving independent and arbitrary modulation of the amplitude and phase of sound. We demonstrate this mechanism by producing broadband high-quality airy beams. Furthermore, we realize the multifocal

Transition metal silicides which have low band gap or semimetallic states have gained huge interest due to enhanced thermoelectric efficiency. We present high resolution photoemission studies on two such systems like MnSi1.75 a low band gap semiconductor and CoSi a semimetal to understand the inherent electronic properties. Valence band studies on these systems reveal that there are both localized

Systematic density functional theory calculations were carried out to study the structural, electronic, magnetic and optical properties of vacancy and antisite defects in marcasite FeS2 (m-FeS2). Five types of point defects were considered, that is S vacancy, Fe vacancy, FeS divacancy, Fe substitute S site and S substitute Fe site. The results show that Fe substitute S, S vacancy and Fe vacancy are

The new melting curve of cobalt (Co) was determined to be 12 GPa using the in situ high-pressure temperature measurement method (HPTM) in a high-volume cubic press using two melting criteria: first, plateaus in the temperature vs power functions in situ experiments, and second, the texture changes in the samples before and after high-pressure high-temperature (HP-HT) treatments with a scanning electron

Using ab-initio methods we study atomic and electronic properties of few-layers of two-dimensional honeycomb boron. Our study shows that structures built of 3 or 4 layers are stable, with significant binding energy. Also, such structures are semiconductors with band gaps susceptible to strain. We also show that deposition of 3 or 4 layers of boron on SiC substrate may modify the band gap depending

The electronic structure and spin properties of Titanium (Ti) or Iron (Fe) doped hexagonal boron nitride (h-BN) nanosheet have been studied by using ab initio study based on density functional theory (DFT). GGA + U calculations show that one Ti or Fe atom can introduce local magnetic states into the system. Impurity levels will be generated in band gap, and this will lead to spin polarization. The

PdAs2 monolayer, a new pentagonal two-dimensional (2D) material, greatly attracts widely research interest due to its extremely high carrier mobility with a direct band gap. We have systematically studied the electronic structure, elastic, optical and thermal transport properties of monolayer PdAs2 from first-principles calculations. Our electronic structure calculations show that the monolayer PdAs2

We systematically investigate the structural, electronic properties of bulk CeO2, its H-phase and T-phase monolayers, studied using first-principles calculations based on density functional theory (DFT). The calculated electronic bandgap is 2.02 eV, 0.86 eV and 2.52 eV for CeO2 bulk, H-phase and T-phase, respectively. Here, the bandgap is tuned by applying triaxial tensile strain up to 28%. Using strain

We report on the systematic normal and superconducting states microwave absorption studies in polycrystalline samples of SmFeAsO1−xFx using an electron spin resonance (ESR) spectrometer. In the normal state, we observed two absorption spectra; at high fields (∼3500 G) and low fields (around 0 G). The high field spectrum is in principle a resonance spectrum corresponding to a saturated state. It was

In the present communication, the conductivity of the single crystal methylammonium lead bromide as a function of temperature is studied. As a result, the activation energies for the dark/light conditions were determined. Interestingly, when the light illumination is applied, depending of the applied bias voltage, the complex conductivity response on the temperature changes was observed. Depending

We study the superconducting state of a strip under an transport current Ja and an external magnetic field H. We show that the value of the critical currents at which the vortex-antivortex (V-Av) pair penetrates the sample, the number of phase-slip lines, and their average velocities and dynamics strongly depend on the size of the sample L. Our investigation was carried out by numerically solving the

The Ba1-xCaxTi1-ySnyO3 (abbreviated as BCxTSy, x = 0.01, y = 0.01; x = 0.03, y = 0.015; x = 0.05, y = 0.02; and x = 0.07, y = 0.025 mol) electroceramics were synthesized by solid-state reaction method and investigated their structural, dielectric, ferroelectric and piezoelectric properties. Rietveld refinement for X-ray diffraction data for the composition x = 0.03, y = 0.015 reveals the phase co-existence

We have studied collective spin density excitation of fractional quantum Hall effect (FQHE) in rotating Bose–Einstein condensation for the three filling fractions of first series of Jain’s composite fermion sequences. We have considered short-ranged contact interactions between the Bose atoms as well as long range Coulomb interactions to compare the nature of the spectra with FQHE of electrons. Using

We have investigated the ferromagnetic properties of MoS2 thin film doped by iron using chemical vapour deposition. The structure of film was determined to be poly-crystalline with various phases. The iron doped MoS2 film shows that the ferromagnetic hysteresis appears at room temperature, and also indicated two Curie temperatures. The remnant magnetization and coercive field at room temperature are

The mechanism of not diverging Grüneisen parameter in the quantum critical heavy-fermion quasicrystal (QC) Yb15Al34Au51 is analyzed. We construct the formalism for calculating the specific heat CV(T), the thermal-expansion coefficient α(T), and the Grüneisen parameter Γ(T) near the quantum critical point of the Yb valence transition. By applying the framework to the QC, we calculate CV(T), α(T), and

Existing defect models for Co-doped ZnO with O vacancy (VO) are controversial in explaining the origin of the magnetism. To address this issue, we investigated the effects of Co doping and VO on the magnetic properties of ZnO through first-principles calculations by using generalized gradient approximation + U under the density functional theory. The total density of states of co-doping of one Co and

Using density functional theory calculations, we studied the electronic and energetic properties of –F, –NH2, and –NO2 functionalized Hexa-peri-hexabenzocoronene (HBC, C42H18) nanographene and their potential application in Li-ion batteries (LIBs). We found that Li/Li+ preferably adsorbs above the center of peripheral six-membered rings of HBC with adsorption energy about -53.7 kcal/mol. After the

Molecular dynamics simulation is used to systematically investigate mechanical properties of tungsten-hydrogen system and hydrogen diffusion in tungsten. It is found that the tensile strength of tungsten is decreased seriously by the formation of hydrogen bubbles, and the intrinsic mechanism is discussed by deformation dislocations. The present calculation also reveals that the hydrogen clusters in