Ferroelectricity in antiferromagnetic phases of Eu1−xY xMnO3

This work reports an experimental investigation of the ferroelectric character of magnetic phases of the orthorhombic Eu_1−xY _xMnO₃ system at low temperatures. The temperature dependence of the polarization curves clearly reveals the existence of a re-entrant improper ferroelectric phase for x=0.2, 0.3 and 0.5. A ferroelectric phase is also stable for x=0.4, and we have no experimental evidence for its vanishing down to 7 K. From these and early results obtained using other experimental techniques, the corresponding (x,T) phase diagram was traced, yielding significant differences with regard to the ones previously reported.     

Facile synthesis of thiol-stabilized CdSexTe1−x nanocrystals

CdSe_xTe_1−x nanocrystals (x=0.25, 0.40, 0.50, 0.60 and 0.75) were synthesized using thioglycerol as a stabilizing agent. The composition of the CdSe_xTe_1−x nanocrystals was precisely controlled by tuning the precursor (Se/Te) ratio. The structural, morphological and optical properties of the nanocrystals were analyzed using X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscope (TEM), diffused reflectance spectroscopy (DRS) and photoluminescence (PL) measurements. It is found that the Se/Te ratio significantly affects the properties of the resultant CdSe_xTe_1−x nanocrystals. XRD pattern of the CdSe_xTe_1−x nanocrystals revealed cubic, hexagonal and mixed phases depending on the ratio of Se:Te. Surface morphology of the CdSe_xTe_1−x nanocrystals showed nanoclusters of sizes ∼50 nm, with the adjacent cluster interlinking each other. DRS revealed the size dependence band gap energy prevailing in the CdSe_xTe_1−x nanocrystals from 1.52 to 2.66 eV due to the optical bowing effect. PL measurements exhibited band edge emission in the visible spectral region, and are red shifted with increase in Se concentration. The facile route employed in the present work to synthesis the CdSe_xTe_1−x nanocrystals in an aqueous medium is simple and controllable, and the strategy presented will be handy in preparing diverse semiconducting nanocrystals.     

Bandgap engineering of Cd1−xSrxO

Structural, electronic and optical properties of Cd_1−xSr_xO (0≤x≤1) are calculated for the first time using density functional theory. Our results show that these properties are strongly dependent on x. The bond between Cd and O is partially covalent and the covalent nature of the bond decreases as the concentration of Sr increases from 0% to 100%. It is found that Cd_1−xSr_xO is an indirect bandgap compound for the entire range of x and the bandgap of the alloy increases from 0.85 to 6.00 eV with the increase in Sr concentration. Frequency dependent dielectric functions ε₁(ω), ε₂(ω), refractive index n(ω) and absorption coefficient α(ω) are also calculated and discussed in detail. The peak value of refractive indices shifts to higher energy regions with the increase in Sr. The striking feature of these alloys is that Cd_0.5Sr_0.5O is an anisotropic material. The larger value of the extraordinary refractive index confirms that the material is positive birefringence crystal. The present comprehensive theoretical study of the optoelectronic properties of the material predicts that it can be effectively used in optoelectronic applications in the wide range of spectrum; IR, visible and UV.     

Luminescence characteristics of Ca1−xSrxS:Ce nanophosphors

Luminescence characteristics of Ca_1−xSr_xS:Ce (x = 0, 0.25, 0.50, 1) nanophosphors have been investigated. XRD of all the samples show a single cubic phase of Ca_1−xSr_xS:Ce. TEM micrographs exhibit the rod like structure of the samples with a decrease in diameter with decreasing amount of Ca. The results of TEM were found to be in good agreement with the XRD results. The photoluminescence spectrum comprises of a main peak in the range 480-510 nm with a shoulder in the range 530-565 nm, which may be ascribed to transitions from 5d-4f levels of cerium in the mixed host lattice. The red shift in the emission wavelength with increasing Ca content may be correlated with the change in crystal field of mixed host lattice for different Ca and Sr concentrations. We have also investigated TL response of Ca_1−xSr_x:Ce to ⁶⁰Co-γ rays. All the samples with different Sr and Ca contents show different TL response. TL response for the sample with x = 0.75 shows the simplest TL glow curve with the maximum TL intensity, for which we have calculated the activation energy using glow curve deconvolution functions.     

The magnetic susceptibility of Hg−xMnxSe for small x

The magnetic susceptibility of Hg_1?xMn_xSe semimetals for x ? 0.031 and 2.3 ? T ? 250 K is presented. The samples show Curie-Weiss behaviour in several temperature regions. S_eff at high temperatures exceeds that at low temperatures. θ_p is antiferromagnetic (θ_p < 0) for all x at low T, but θ_p is positive at high T for low x. The coupling mechanism considered is long-range and caused by virtual band transitions across the zero-gap.     

Investigation of carrier dynamics in Zn1−xMgxO by time-resolved photoluminescence

The influence of the Mg concentration and lattice temperature on the carrier recombination dynamics in Zn_1−xMg_xO alloys has been studied by time-resolved photoluminescence for different emission and excitation energies. Carrier localization effects are found to play a significant role, becoming increasingly important for lower temperatures and higher Mg concentrations. Emission energy dependent dynamics were analyzed by the application of the theoretical model, yielding a characteristic localization energy of 60±15 meV for the sample with the highest Mg concentration of x=0.21.     

Ionic conductivity of Zr1−xIn2xO2−x

As x in Zr(In)O_2?x is increased from 0.08 to 0.16 (9–19 mole per cent In₂O₃) the activation energy E(x) for ionic conduction increases from 1.05 to 1.51 eV; the concuctivity decreases from 2 × 10^?5 to 3 × 10^?6Ω^?1cm^?1at 400°C, is composition-independent at about 580°C, and increases from 1 × 10^?2 to 4 × 10^?2Ω^?1cm^?1 at 800°C. The pre-exponential term of the Boltzmann-type conductivity equation depends exponentially on E(x), a much stronger dependence on x than theoretically expected with a model for ionic conductivity that includes nearest-neighbor defect interactions. Analysis of reported conductivity data for Zr(M)O_2?x (M = Sc, Y, Ca and rare earth metals) and other doped oxide electrolytes with fluorite-type structure reveals that the same relationship is observed with these materials when x γ0.08. It is shown that ionic conduction in these oxides is consistent with nearest neighbor vacancy-cation defect interaction forx < 0.08 but that an additional complex interaction with composition-dependent free energy ΔG(x) occurs when xγ 0.08.The lattice constant of Zr(In)O_2?x with the cubic fluorite-type structure is independent of composition, 5.114 ± 0.002 Å, in agreement with ionic size considerations.     

Magnetocaloric effect of GdCo2−xAlx compounds

The structure, magnetic property and magnetocaloric effect of GdCo_2−xAl_x (x=0, 0.06, 0.12, 0.18, 0.24, 0.4) compounds have been investigated by X-ray diffraction (XRD) and magnetic measurement techniques. The experimental results show that the GdCo_2−xAl_x (x≤0.4) compounds are single phase with a Laves-phase MgCu₂-type structure. The Curie temperature T_c initially increases, and then decreases with increasing Al content. The maximum value of T_c, 418 K, is reached for the compound with x=0.06. The magnetic entropy change, which is determined from the temperature and field dependence of the magnetization by the Maxwell relation, decreases almost linearly with increasing Al content.     

Reststrahlen spectra of CdxSr1−xO

Measurements of the reflection spectra of polycrystalline Cd_xSr_1−xO alloys (0 ? x ? 0.9) at 85 and 300 K in the spectral range of lattice vibrations (200–600 cm⁻¹) are reported. By Kramers-Kronig analysis the optical constants and the LO-mode frequencies were evaluated. The samples showed essentially one-mode behaviour with marked fine structure of the low-temperature absorption for intermediate values of x. Up to now, applying the cluster model of Verleur and Barker has not yielded a tentative explanation.     

Structure, transport and magnetic properties in La2xSr2−2xCo2xRu2−2xO6

The perovskite solid solutions of the type La_2xSr_2−2xCo_2xRu_2−2xO₆ with 0.25≤x≤0.75 have been investigated for their structural, magnetic and transport properties. All the compounds crystallize in double perovskite structure. The magnetization measurements indicate a complex magnetic ground state with strong competition between ferromagnetic and antiferromagnetic interactions. Resistivity of the compounds is in confirmation with hopping conduction behaviour though differences are noted especially for x=0.4 and 0.6. Most importantly, low field (50 Oe) magnetization measurements display negative magnetization during the zero field cooled cycle. X-ray photoelectron spectroscopy measurements indicate the presence of Co²⁺/Co³⁺ and Ru⁴⁺/Ru⁵⁺ redox couples in all compositions except x=0.5. Presence of magnetic ions like Ru⁴⁺ and Co³⁺ gives rise to additional ferromagnetic (Ru-rich) and antiferromagnetic sublattices and also explains the observed negative magnetization.     

Raman characterization of Pb2Na1−xLaxNb5−xFexO15 and Pb0.5(5−x)LaxNb5−xFexO15 (0≤x≤1) solid solutions

The ferroelectric compounds Pb₂Na_1−xLa_xNb_5−xFe_xO₁₅ and Pb_0.5(5−x)La_xNb_5−xFe_xO₁₅ (0≤x≤1) with the tungsten bronze type structure have been investigated using Raman spectroscopy. The evolution of the spectra as a function of composition at room temperature is reported. In the frequency range 200-1000 cm⁻¹ three main A₁ phonons around 240 (υ₁), 630 (υ₂) and 816 (υ₃) cm⁻¹ were observed. The broadening of the Raman lines for high values of x originates from a significant structural disorder. This is in good agreement with the relaxor character of these compositions. The lowest-frequency part of the spectra, below 180 cm⁻¹, reveals a structural change in the studied solid solutions. The behaviour of the Raman shift of the υ₁ mode confirms that in Pb₂Na_1−xLa_xNb_5−xFe_xO₁₅, a clear anomaly occurs in the vicinity of x=0.4.     

Sn1−xBixO2 and Sn1−xTaxO2 (0≤x≤0.75): A first-principles study

The structural, elastic, electronic and optical (x=0) properties of doped Sn_1−xBi_xO₂ and Sn_1−xTa_xO₂ (0≤x≤0.75) are studied using the first-principles pseudopotential plane-wave method within the local density approximation. The independent elastic constants C_ij and other elastic parameters of these compounds have been calculated for the first time. The mechanical stability of the compounds with different doping concentrations has also been studied. The electronic band structure and density of states are calculated and the effect of doping on these properties is also analyzed. It is seen that the band gap of the undoped compound narrowed with dopant concentration, which disappeared for x=0.26 for Bi doping and 0.36 for Ta doping. The materials thus become conductive oxides through the change in the electronic properties of the compound for x≤0.75, which may be useful for potential application. The calculated optical properties, e.g. dielectric function, refractive index, absorption spectrum, loss-function, reflectivity and conductivity of the undoped SnO₂ in two polarization directions are compared with both previous calculations and measurements.     

Magnetic transitions in Ni1−xMox and Ni1−xWx disordered alloys

We present a mean-field study of the magnetic phase diagram of Ni_1−xMo_x and Ni_1−xW_x alloys. The pair energies that enter the internal energy part of the free energy are obtained from a first-principles calculation. We try to understand why spin-glass phase is not observed in these alloys.     

Effect of Cu deficiency on the optical properties and electronic structure of CuIn1−xGaxSe2

Spectroscopic ellipsometry measurements of CuInSe₂ (CIS) and CuIn_1−xGa_xSe₂ (CIGS) over a range of Cu compositions reveal that there are important differences in electronic and optical properties between α-phase CIS/CIGS and Cu-poor CIS/CIGS. We find a reduction in the imaginary part of the dielectric function ?₂ in the spectral region, 1-3 eV. This reduction can be explained in terms of the Cu-3d density of states. An increase in band gap is found for Cu-poor CIS and CIGS due to the reduction in repulsive interaction between Cu-3d and Se-4p states. We also characterize the dielectric functions of polycrystalline thin-film α-phase CuIn_1−xGa_xSe₂ (x=0.18 and 0.36) to determine their optical properties and compare them with similar compositions of bulk polycrystalline CuIn_1−xGa_xSe₂. The experimental results have important implications for understanding the functioning of polycrystalline optoelectronic devices.     

Alloy effects in Ga1−xInxN/GaN heterostructures

We show that the large band offsets between GaN and InN and the heavy carrier effective masses preclude the use of the virtual crystal approximation to describe the electronic structure of Ga_1−xIn_xN/GaN heterostructures, while this approximation works very well for the Ga_1−xIn_xAs/GaAs heterostructures.     

Structural and elastic properties of Ni2+xMn1−xGa alloys

The structural parameters and the energetics of the Ni_2+xMn_1−xGa alloys have been investigated by the first-principles Exact Muffin Tin Orbital-Coherent Potential Approximation (EMTO-CPA) for 0.10<x<0.30. The difference in total energies (δE) between the low-temperature tetragonal phase and the high-temperature cubic phase has been considered as a qualitative indicator of the martensitic transformation temperature T_m. The qualitative behavior of δE with variation of x has been found to be in agreement with the experimentally observed variation of T_m with x. The elastic constants for the entire range of x have also been calculated and the determination of a relationship between δE and the elastic shear modulus has been attempted. It is seen that δE varies linearly with elastic shear modulus C′, qualitatively similar to the relation between T_m and C′. The energetics calculated with the EMTO method agrees quite well with the all-electron full-potential results ensuring the accuracy of the method. These results show that the EMTO-CPA method is one of the most reliable and accurate first-principles methods, in the context of off-stoichiometric alloys which undergo martensitic phase transformations.     

Electronic structure and elastic constants of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys: A first-principles study

The structural, electronic and elastic properties of TiC_xN_1−x, Zr_xNb_1−xC and HfC_xN_1−x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C₄₄ and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS.     

The structure and luminescence properties of long afterglow phosphor Y3−xMnxAl5−xSixO12

A series of phosphors with the composition Y_3−xMn_xAl_5−xSi_xO₁₂ (x=0, 0.025, 0.050, 0.075, 0.150, 0.225, 0.300) were prepared with solid state reactions. The X-ray powder diffraction analysis of samples shows that the substitution of Mn²⁺ and Si⁴⁺ does not change the garnet structure of phosphors, but makes the interplanar distance decrease to a certain extent. The emission spectra show that Mn²⁺ in Y₃Al₅O₁₂ emits yellow-orange light in a broad band. With the increment of substitution content, the emission intensity of the phosphors increases firstly then decreases subsequently, and the emission peak moves to longer wavelength. Afterglow spectra and decay curves show that all the Mn²⁺ and Si⁴⁺ co-doped samples emit yellow-orange light with long afterglow after the irradiation of ultraviolet light. The longest afterglow time is 18 min. Thermoluminescence measurement shows that there exist two kinds of traps with different depth of energy level and their depth decreases with the increment of substitution content.     

Optical investigations of polycrystalline Mg1−xB2 near metal-insulator transition

We measured reflectivity spectra of polycrystalline Mg_1−xB₂ samples, which show a metal-insulator transition with x. After performing the Kramers-Kronig analysis, the obtained optical conductivity spectra σ(ω) of MgB₂ show a narrow Drude peak in the far-infrared region and a broad peak in the mid-infrared region. As x increases, the spectral weight of the Drude peak is strongly suppressed and that of the broad peak becomes enhanced a little. The existence of the broad mid-infrared peak in the insulating sample suggests that this peak might not be related to the free carriers in MgB₂. In the far-infrared region, we also observe that the low energy dielectric constant of Mg_1−xB₂ diverges near the metal-insulator phase boundary (i.e. x=0.08). This result implies the possibility of a phase separation and a percolative metal-insulator transition in Mg_1−xB₂.     

Differences between surface and bulk refractive indices of a-InxSe1−x

Thin films of amorphous indium selenide compounds (a-In_xSe_1−x) are important, e.g. for photovoltaics. The feature of merit in such applications is also the real part of refractive index n of this material. The data on n in literature are divergent. In this paper, the results of investigations on n in the bulk as well as in the interface layers of thin films of a-In_xSe_1−x are presented. The measurements had been performed using optical transmittance and reflectance in spectral range from 1.24 to 1.96 eV of linear polarized radiation that hit the samples with angles of incidence from 0° to 80°. Investigations had been done for sample temperatures from 80 to 340 K. It was found that the refractive index for areas at the free surface n_f is bigger than the refractive index n_b at the interface of thin film-substrate. The averaged over thin film thickness value of real part refractive index have the biggest value in all spectral range. Values of these coefficients increase with increasing the temperature.