Properties of the solid solution (1−x)Na0.5Bi0.5TiO3-(x)BiFeO3

This study shows that remarkable electric and magnetic properties are encountered within the (1−x)Na_0.5Bi_0.5TiO₃ (NBT)-(x)BiFeO₃ (BF) solid solution. Dual ferroelectric and magnetic properties are observed in the BF-rich part of the solid solution implying intrinsic multiferroic character of the compounds. In addition, a relaxation phenomenon is evidenced within the overall compositional domain of the solid solution. This study emphasizes that in the NBT-rich part, the relaxor behaviour is very similar to that of NBT, while beyond x=0.5, it turns to a different mechanism of relaxation probably induced by the presence of oxygen vacancies resulting from the mixed valence of the iron cations.     

Structural and dielectric properties in the (Ba1−xCax)(Ti0.95Zr0.05)O3 ceramics

Lead-free (Ba_1−xCa_x)(Ti_0.95Zr_0.05)O₃ (x = 0.05-0.40) (BCZT) ceramics were prepared by solid-state reaction technique. XRD results show that the samples in the composition range of 0.05 ≤ x ≤ 0.25 exhibit pure perovskite structures and undergo a polymorphic phase transitions from orthorhombic to tetragonal phase around room temperature. The biphasic structures are detected at x ≥ 0.30 and the dielectric peaks become broad and dielectric constants decrease with increasing Ca content. Ca replacement at Ba site leads to diffuseness, whereas Ca occupancy at Ti site leads to decrease of the T_c.     

Magnetic,electronic and structural properties of ZnxFe3−xO4

A series of samples Zn_xFe_3−xO₄ have been prepared by the chemical coprecipitation technique and characterized by X-ray diffraction (XRD), vibrating sample magnetometry (VSM) and X-ray photoelectron spectroscopy (XPS). XRD demonstrates all the samples of Zn_xFe_3−xO₄ have a spinel structure same as Fe₃O₄. The magnetic hysteresis loops of Zn_xFe_3−xO₄ obtained from VSM indicate that the saturation magnetization has a maximum when x is ∼1/3. The chemical states of Fe atoms and Zn atoms in zinc ferrites have been measured using XPS and Auger electron spectroscopy (AES). The Fe 2p core-level XPS spectra and Zn L₃M₄₅M₄₅ Auger peaks have been analyzed and the results have been discussed in correlation with the samples’ magnetic properties. These results suggest most of Zn atoms occupy the tetrahedral sites and a small amount of them occupy the octahedral sites.     

Specific heat of (Ca1−xSrx)3Ru2O7 single crystals

We have measured the specific heat of crystals of (Ca_1−xSr_x)₃Ru₂O₇ using ac- and relaxation-time calorimetry. Special emphasis was placed on the characterization of the Néel () and structural () phase transitions in the pure, x=0 material. While the latter is believed to be first order, detailed measurements under different experimental conditions suggest that all the latent heat (with L∼0.3R) is being captured in a broadened peak in the effective heat capacity. The specific heat has a mean-field-like step at T_N, but its magnitude () is too large to be associated with a conventional itinerant electron (e.g. spin-density-wave) antiferromagnetic transition, while its entropy is too small to be associated with the full ordering of localized spins. The T_N transition broadens with Sr substitution while its magnitude decreases slowly. On the other hand, the entropy change associated with the T_c transition decreases rapidly with Sr substitution, and is not observable for our x=0.58 sample.     

Synthesis, structural and magnetic properties of spin ladder compound Ca1−xCoxCu2O3

MCu₂O₃ (M=Ca and Co) system has two-leg spin ladder structure similar to that of the prototype SrCu₂O₃ system except that the rungs are buckled with an angle of 123° and 105° for CaCu₂O₃ and CoCu₂O₃ compounds, respectively. We have synthesized powder samples of (Ca_1−xCo_x)Cu₂O₃ (x=0.00-1.00) by the solid state reaction method and their structural and magnetic properties have been investigated. All the synthesized compounds crystallize in orthorhombic structure with space group Pmmn. Lattice parameters of (Ca_1−xCo_x)Cu₂O₃ decrease with the increase in Co content. DC magnetic susceptibility χ(T) results of the end products CaCu₂O₃ and CoCu₂O₃ show antiferromagnetic transition (T_N) at 27 and 215 K, respectively. Co doping into (Ca_1−xCo_x)Cu₂O₃ enhances its T_N systematically with increasing Co concentration. The χ(T) of CoCu₂O₃ shows a broad transition with the peak temperature around 215 K and it was found to be field independent up to 90 kOe. The ambiguity concerning the transition was ruled out by recording the temperature dependent X-ray diffraction pattern on CoCu₂O₃ system, which indicated that there is no structural transition in the investigated temperature range of 115-300 K. Further, specific heat measurement on CoCu₂O₃ confirms the magnetic phase transition by the appearance of a sharp peak at 215 K.     

Synthesis and ferroelectric properties of bismuth layer-structured (Bi7−xSrx)(Fe3−xTi3+x)O21 solid solutions

Bismuth layer-structured (Bi_7−xSr_x)(Fe_3−xTi_3+x)O₂₁ (BSFT) ceramics were synthesized and the ferroelectric properties and crystal structure were investigated. X-ray powder diffraction profiles and refinement of the lattice parameters indicated single phase BSFT was obtained in the composition range 0-1.5. The lattice parameter b of BSFT remained almost constant, while a slight decrease in the lattice parameter a was observed by the Sr and Ti substitution for Bi and Fe, respectively, which indicated an increase in the orthorhombicity. The dependence of the BSFT lattice parameter on temperature implied a phase transition from the orthorhombic to the tetragonal phase, which was in good agreement with the Curie temperature. The remnant polarization P_r, of BSFT was significantly improved by the Sr and Ti substitution for Bi and Fe, and ranged from 9 to 16 μC/cm², although no remarkable variation in the coercive field E_c was observed. As a result, a well-saturated P-E hysteresis loop of BSFT ceramic was obtained at x=0.5 with a P_r of 30 μC/cm at an applied voltage of 280 kV/cm.     

A DFT study of the electronic and magnetic properties of Fe2MnSi1−xGex alloys

We performed density functional theory (DFT) calculations to study the structural, electronic and magnetic properties of Fe₂MnSi_1−xGe_x alloys (x=0, 0.25, 0.50, 0.75, and 1.00). The lattice constant is found to increase linearly as a function of Ge concentration with a decrease in the formation energy. The total magnetic moment is found to be 3 μ_B for all alloys with the most contribution from Mn local magnetic moments. Iron atoms, however, exhibit much smaller spin moments about 10% of the bulk value. It seems that due to the proximity of Fe, magnetic moments have been induced on the sp atoms, which couple antiferromagnetically with Fe and Mn spin moments. Although, the band gap remains almost constant (0.5 eV), the spin–flip gap decreases as a function of x.     

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.     

Atomistic computer simulation studies of La1−xSrxVO3

Static computer simulation techniques have been employed for structural investigation of the La_1−xSr_xVO₃ series. Potential parameters for V³⁺-O²⁻ and V⁴⁺-O²⁻ have been derived which reproduces the crystal structures of end members with sufficient accuracy. Variations of lattice parameters and bond distances with Sr concentration have been studied. The calculated lattice parameters decrease with increase in the Sr concentration. A structural phase transition from orthorhombic to cubic is observed at 50% Sr doping level.     

First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys

Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B_xGa_1−xAs ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.     

Structure and dielectric properties of (Na0.50Bi0.50)1−xBaxTiO3: 0≤x≤0.10

Solid solution of (1−x)Na_0.5Bi_0.5TiO₃-xBaTiO₃ is investigated in the composition range 0.00≤x≤0.10. It is shown that the system exhibits rhombohedral structure up to x=0.055 and then becomes ‘nearly cubic’ for x≥0.06. Temperature dependent dielectric measurements reveals three peaks in the imaginary part of the dielectric constant for compositions exhibiting rhombohedral as well as ‘nearly cubic’ structures. The first of these three peaks exhibits Vogel-Fulcher type relaxation behaviour.     

Phase transformation behavior and dielectric characteristics of BaTi1−x(Al1/2Nb1/2)xO3 (0.01≤x≤0.40) ceramics

Microstructure, phase transformation behavior and dielectric properties of BaTi_1−x(Al_1/2Nb_1/2)_xO₃ (0.01≤x≤0.40) ceramics were investigated. A high level of (Al_1/2Nb_1/2)⁴⁺ substitution for Ti⁴⁺ ions was not conducive to the stability of the perovskite structure and resulted in the formation of BaAl₂O₄. As x was increased, lattice constants and unit cell volume decreased, reached a minimum at x=0.10 and then increased. The BaTi_1−x(Al_1/2Nb_1/2)_xO₃ ceramics at room temperature experienced a transformation from ferroelectric to paraelectric phase with increasing (Al_1/2Nb_1/2)⁴⁺ concentration. Meanwhile, permittivity of the BaTi_1−x(Al_1/2Nb_1/2)_xO₃ ceramics was markedly reduced, while Q value was slightly increased. Frequency dispersion of dielectric peak was obviously increased as x was increased from 0.01 to 0.10. It is of great interest that a dielectric abnormity represented by a broad dielectric peak at 200-400 K was observed for the composition with x=0.40.     

Current density and intrinsic electroresistance of the Sm1−xSrxMnO3 manganite

We experimentally investigate the role of geometry on the current and current density dependencies of the intrinsic electroresistance of Sm_1−xSr_xMnO₃ of two compositions (x=0.40 and x=0.45). It is found that for each composition, the plot of the intrinsic electroresistance versus current density for samples with different dimensions and resistances coincide whereas this does not happen in the case of the electroresistance versus the magnitude of the current. These results confirm that the current density is indeed the relevant “universal” parameter for controlling the intrinsic electroresistance of these manganites.     

Effect of La substitution on conductivity and dielectric properties of Bi1−xLaxFeO3 ceramics: An impedance spectroscopy analysis

Bismuth ferrite (BFO) and La-substituted BFO with composition Bi_1−xLa_xFeO₃ (x=0.05, 0.1 and 0.15) (BLFO_x=0.05-0.15) ceramics were prepared using the solid state reaction route. A structural phase transition from rhombohedral phase to triclinic phase was observed for BLFO_x=0.05-0.15 ceramics. Modulus spectroscopy reveals the deviation of dielectric behavior from ideal Debye characteristics and the dependence of conductivity on ion hopping in BFO and BLFO_x=0.05-0.15 ceramics. The conductivity of the BFO ceramics decreases for La content of 5 mol%, followed by a subsequent increase with 10 and 15 mol% of lanthanum doping. The typical values of the activation energies at high temperature reveal the contribution of short range movement of doubly ionized oxygen vacancies to the conduction process in BFO and BLFO_x=0.05 ceramics. Both short range and long range motion of oxygen vacancies are responsible for large conductivity in BLFO_{x=0.1 and 0.15} ceramics.     

Phase separation, ferromagnetism and magnetic irreversibility in La1−xSrxMn1−yFeyO3

Magnetic susceptibility, χ(T), is investigated in ceramic La_1−xSr_xMn_1−yFe_yO₃ (LSMFO) samples with x=0.3 and y=0.15−0.25. A ferromagnetic (FM) transition observed in LSMFO is accompanied with an appreciable decrease of the transition temperature with increasing y, which is connected to breaking of the FM double-exchange interaction by doping with Fe. Strong magnetic irreversibility, observed in low (B=10 G) field, gives evidence for frustration of the magnetic state of LSMFO. The FM transition, which is expanded with increasing B, is more pronounced in the samples with y=0.15-0.20 and broadens considerably at y=0.25, where the irreversibility is increased. Well above the transition, χ(T) exhibits a Curie-Weiss asymptotic behavior, yielding very large values of the effective Bohr magneton number per magnetic ion, incompatible with those of Mn or Fe single ions. At y=0.15 and 0.20 a critical behavior of χ⁻¹(T)∼(T/T_C−1)^γ in the region of the FM transition is characterized by influence of two different magnetic systems, a 3D percolative one with γ₌γ_p≈1.8 and T_C=T_C^(p), and a non-percolative 3D Heisenberg spin system, with γ=γ_H≈1.4 and T_C=T_C^(H), where T_C^(p)<T_C^(H). At y=0.25 the percolative contribution to the critical behavior of χ(T) is not observed. The dependence of χ on T and y gives evidence for phase separation, with onset already near the room temperature, leading to generation of nanosize FM particles in the paramagnetic host matrix of LSMFO. The ferromagnetism of LSMFO is attributable to percolation over the system of such particles and generation of large FM clusters, whereas the frustration is governed presumably by a system of smaller weakly-correlated magnetic units, which do not enter the percolative FM clusters.     

Phase diagrams and dielectric response of epitaxial (BaxSr1−x)TiO3 ultrathin films: A first-principles study

A method based on first-principles calculations was used to construct temperature versus misfit strain phase diagrams for epitaxial (Ba_xSr_1−x)TiO₃ ultrathin films over the entire composition range from x=0 to x=1. The predicated phase diagrams show “topologies” that are similar to those calculated by Shirokov et al. (Phy. Rev. B. 79 (2009) 144118), but with quantitative differences that are examined and explained. The dependence of the dielectric permittivity on the misfit strain and the film composition at room temperature are also investigated and compared with available theoretical predications and experimental measurements.     

Predicted electronic and structural properties of BxIn1−xAs

Structural and electronic properties of the B_xIn_1−xAs ternary alloy are studied using the tight binding method. The optical band gap bowing is calculated for the first time in the full range of Boron composition x. It is found to be strong. A small deviation from virtual crystal approximation is found for the bond length. New results on elastic constants are reported. The obtained results are in good agreement with the available data in the literature.     

Preparation of LixCa1−xTiO3 solid electrolytes by the sol-gel method

Solid electrolytes based on lithium doped CaTiO_3,Li_xCa_1−xTiO₃ (x=0-0.5) were prepared by the sol-gel method in an ethanol and water mixture medium. Phase identification and morphology observation of the products were carried out by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The results show that the Li_xCa_1−xTiO₃ powders sintered above 700 ^°C are of cubic perovskite structure and the mean size of Li_xCa_1−xTiO₃ powders is about 80 nm. A study of ionic conductivity by AC impedance implies that the conductivity of Li_xCa_1−xTiO₃ increases with the increase of substituted Li⁺ ions and reaches a maximum value of 4.53×10⁻⁴ S cm⁻¹ at x=0.1, and then decreases for x>0.1.     

Room temperature magnetic entropy change and magnetoresistance in La0.70(Ca0.30−xSrx)MnO3:Ag 10% (x=0.0−0.10)

The magnetic and magnetocaloric properties of polycrystalline La_0.70(Ca_0.30−xSr_x)MnO₃:Ag 10% manganite have been investigated. All compositions are crystallized in single phase orthorhombic Pbnm space group. Both, the insulator–metal transition temperature (T^IM) and Curie temperature (T_c) are observed at 298 K for x=0.10 composition. Though both T^IM and T_c are nearly unchanged with Ag addition, the MR is increased. The MR at 300 K is found to be as large as 31% with magnetic field change of 1 T, whereas it reaches up to 49% at magnetic field of 3 T for the La_0.70Ca_0.20Sr_0.10MnO₃:Ag_0.10 sample. The maximum entropy change (ΔS_Mmax) at near its T_c (300.5 K) is 7.6 J kg⁻¹ K⁻¹ upon the magnetic field change of 5 T. The La_0.70Ca_0.20Sr_0.10MnO₃:Ag_0.10 sample having good MR (31%^1 T, 49%^3 T) and reasonable change in magnetic entropy (7.6 J kg⁻¹.K⁻¹, 5 T) at 300 K can be a potential magnetic refrigerant material at ambient temperatures.     

The structural, electronic, elastic and optical properties of AlCu(Se1−xTex)2 compounds from first-principle calculations

The structural, electronic structure, elastic and optical properties of the AlCu(Se_1−xTe_x)₂ compounds have been investigated by using a first-principles method based on density functional theory. The lattice constants of the quaternary compounds AlCu(Se_1−xTe_x)₂ increase with the increasing of Te composition. The calculated lattice constants for the ternary compounds i.e. AlCuSe₂ and AlCuTe₂ are in good agreement with the experimental data. The band structures show that the compounds have direct band gap and the band gaps are found to vary nonlinearly with composition. The total and part density of states of the quaternary AlCu(Se_1−xTe_x)₂ compounds are discussed. The calculated elastic constants indicate that all of the AlCu(Se_1−xTe_x)₂ compounds are mechanically stable. The bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν can be obtained by using the Voigt-Reuss-Hill averaging scheme. The B/G ratios of the AlCu(Se_1−xTe_x)₂ compounds indicate that AlCu(Se_0.8Te_0.2)₂ is ductile and the others are brittle. The Debye temperature of the AlCu(Se_1−xTe_x)₂ compounds decreases a little with increasing Te content except the compound with x = 0.4. The dielectric functions, refractive index, extinction coefficient, absorption spectrums and energy-loss function of the AlCuSe₂ and AlCuTe₂ are also calculated and discussed in this work.