Irradiation- and substitution- induced disorder in the quasi one-dimensional antiferromagnet Ag0.50Cr0.50PS3

The deviation from the 1D antiferromagnetic behaviour in Ag_0.50Cr_0.50PS₃ is greatly enhanced by substitutional or electron - irradiation - induced disorder. Accordingly, we interpret this deviation as a contribution of unpaired spins related to finite length of antiferromagnetic segments and to isolated magnetic defects. In the case of short segments, a strongly field dependent susceptibility is observed in the temperature range of 1D interactions, suggesting a possibility of 1D spin glass behaviour.     

Microstructure and electrical properties of Ba0.5Sr0.5TiO3 thin films prepared on copper foils with La2O3 buffer layers

Ba_0.5Sr_0.5TiO₃ (BST) thin films were deposited on copper foils via sol-gel method with La₂O₃ as a buffer layer. The films were processed in almost inert atmosphere so that the substrate oxidation was avoided while allowing the perovskite film phase to crystallize. The existence of a La₂O₃ buffer layer between the BST thin film and Cu foil improved the dielectric constant and reduced the leakage current density of the BST thin film. Meanwhile, the BST thin film exhibited ferroelectric character at room temperature, which was contrast to the para-electric behavior of the film without the buffer layer. Effects of La₂O₃ buffer layer on the crystallizability and microstructure of BST thin films were also investigated.     

Photoluminescence at room temperature in Ba0.5Sr0.5TiO3 ceramics

We present in this paper the experimental results of photoluminescence spectra of Ba_0.5Sr_0.5TiO₃ ceramics. An emission band centered at about 920 nm has been observed at room temperature. When we change the amount of oxygen vacancies in these samples by thermal treatment, these samples show an enhancement of luminescence. Our experimental results indicate that the origin of the photoluminescence is related to the oxygen vacancies in these samples.     

阳离子空位和吸附氧的协同作用对Na0.5Bi0.5TiO3(100)表面磁性影响的第一性原理研究

The combination effect of cation vacancies and O₂ adsorption on ferromagnetism of Na_0.5Bi_0.5TiO₃(100) surface is studied by using density functional theory.An ideal Na_0.5Bi_0.5TiO₃(100) surface is non-magnetic and the cation vacancy could induce the magnetism.By comparing the formation energies for Na,Bi and Ti vacancy,the Na vacancy is more stable than the others.Therefore,we focus on the configuration and electric structure for the system of O₂ molecule adsorption on the Na_0.5Bi_0.5TiO₃(100) surface with a Na vacancy.Among the five physisorption configurations we considered,the most likely adsorption position is Na vacancy.The O₂ adsorption enhances the magnetism of the system.The contribution of spin polarization is mainly from the O 2p orbitals.The characteristics of exchange coupling are also calculated,which show that the ferromagnetic coupling is favorable.Compared with the previous calculation results,our calculations could explain the room-temperature ferromagnetism of Na_0.5Bi_0.5TiO₃ nanocrytalline powders more reasonably,because of taking into account adsorbed oxygen and cation vacancies.Moreover,our results also show that adsorption of O₂ molecule as well as introduction of cation vacancies may be a promising approach to improve multiferroic materials.     

Crystal and magnetic structure of the sulfur spinels Cu0.45Co0.55Cr2S4 - xSex

The magnetic and crystal structures of the metallic sulfospinels Cu_0.45Co_0.55Cr₂S_{4 - x}Se_x have been investigated for x = 0, 0.42 and 1.0 by neutron powder diffraction techniques. The data have been analyzed by the Rietveld method. All three compositions show ferrimagnetism at low temperatures with a chromium moment of (2.7±0.1)μ_B and a cobalt moment of (2.8±0.1)μ_B. The Curie temperature varies from 293 to 253 K.     

Effect of Mo doping on magnetic and transport properties of La0.5Sr0.5CoO3

The substitutional effect of Mo on the magnetic and transport properties of double exchange ferromagnets, La_0.5Sr_0.5Co_1−x Mo_xO₃ (0?x?0.2) has been investigated. Substitution of 10% Mo at the Co-site of La_0.5Sr_0.5CoO₃ decreases the Curie temperature by ∼60 K than that of the parent compound and the long-range ferromagnetic ordering disappears for x?0.2. The Mo-doped samples, however, undergo a transition from the parent metallic state to the insulating state below T_c. The insulating state is found to obey Mott's variable range hopping of conduction. The effect of Mo substitution is attributed to the factors namely, (i) the dilution of magnetic Co sublattice, (ii) the reduction of Co⁴⁺/Co³⁺ ratio resulting in a reduced carrier concentration and (iii) disruption of the intermediate spin structure of Co, namely Co³⁺: t_2g⁵e_g¹.     

First-principles study on the structure instability and electronic structure of cubic Ba0.5Sr0.5TiO3

We present first-principles calculations on the structure instability and the electronic structure properties of cubic Ba_0.5Sr_0.5TiO₃ (BST). The calculated total energy result shows that the Sr ions have a more important effect on the structure instability of BST system than the Ba ions. The off-center displacement of the Sr ions will lower the system energy and makes it instable. In order to understand the interaction between ions, the density of states and the charge density distribution were calculated. From the analysis of the density of states, we conclude that the hybridization between Ba p and O p is stronger than that between Sr p and O p. This is consistent with the analysis of the charge density distribution.     

过渡金属掺杂在Na0.5Bi0.5TiO3体系中诱导产生磁性的第一性原理研究

The origins of magnetism in transition-metal doped Na_0.5Bi_0.5TiO₃ system are investigated by ab initio calculations. The calculated results indicate that a transition-metal atom substitution for a Ti atom produces magnetic moments, which are due to the spin-polarization of transition-metal 3d electrons. The characteristics of exchange coupling are also calculated, which shows that in Cr-/Mn-/Fe-/Co-doped Na_0.5Bi_0.5TiO₃ system, the antiferromagnetic coupling is favorable. The results can successfully explain the experimental phenomenon that, in Mn-/Fe-doped Na_0.5Bi_0.5TiO₃ system, the ferromagnetism disappears at low temperature and the paramagnetic component becomes stronger with the increase of doping concentration of Mn/Fe/Co ions. Unexpectedly, we find the Na_0.5Bi_0.5Ti_0.67V_0.33iO₃ system with ferromagnetic coupling is favorable and produces a magnetic moment of 2.00 μB, which indicates that low temperature ferromagnetism materials could be made by introducing V atoms in Na_0.5Bi_0.5TiO₃. This may be a new way to produce low temperature multiferroic materials.     

The role of vacancies in the band structure of Cd3As2

Using the pseudopotential method we have studied the effect of the vacant Cd-atom sites on the band structure of Cd₃As₂. The previous calculations of Lin-Chung were based on a hypothetical flourite structure and did not take account of the distribution of vacancies nor of spin-orbit coupling We have first extended Lin-Chung's model to include spin-orbit coupling and then used the results as a starting point in calculations in which the vacancy potentials are treated by the method of perturbations. The change involved in the behaviour of the electronic bands in passing from the hypothetical fluorite structure to the real structure has been discussed.     

Spin-glass behavior of the Cu2xCr2xSn2−2xS4 spinels: An antiferromagnetic frustrated lattice for x ⩽ 0.5

Low d.c. field susceptibility measurements have been performed down to 4.2 K on the diluted B-spinels Cu_2xCr_2xSn_2?2xS₄. The obtained results are consistent with a spin-glass behavior for x greater than the percolation threshold. For x lower than 0.5, which is the stoichiometric composition, the frustration is purely topological, the n.n. interactions being predominant and antiferromagnetic (J_nn/k ? ?7 K). For x greater than 0.5, a ferromagnetic extra coupling via delocalized electrons induces an extra frustration. Furthermore, a chart is given which connects J_nn /k to d_CrCr for several structural types.     

Structure and magnetization studies of Nd0.5−xPrxSr0.5MnO3 system

The structural and magnetic properties of Nd_0.5−xPr_xSr_0.5MnO₃ (x=0, 0.1, 0.2, 0.3, 0.4 and 0.5) system have been investigated. With the substitution of Pr in Nd_0.5Sr_0.5MnO₃, it shows a gradual structure transformation from the Imma orthorhombic symmetry to the tetragonal I4/mcm phase, and the crystallographic transition remains incomplete, even in Pr_0.5Sr_0.5MnO₃. A large bifurcation between zero-field-cooled (ZFC) and field-cooled (FC) susceptibility has been observed below Curie temperature (T_C), which is characteristic of coexistence of ferromagnetism (FM) and antiferromagnetism (AFM) at low temperature region. The magnetization of Pr_0.5Sr_0.5MnO₃ is larger than that of Nd_0.5Sr_0.5MnO₃, while Nd_0.5Sr_0.5MnO₃ with more CE-type AFM shows larger magnetization than Nd_0.3Pr_0.2Sr_0.5MnO_3, which mixed with CE-type (majority) and A-type (minority) AFM at low temperature, indicating that the magnetization of Nd_0.5−xPr_xSr_0.5MnO₃ system is affected by A-site disorder combined with orbital ordering of A-type AFM and CE-type AFM.     

Ba0.5Sr0.5TiO3电子结构和光学性质的第一性原理研究

利用第一性原理研究了Ba_0.5Sr_0.5TiO₃的能带结构和光学性质.结果表明,导带和价带都来源于钛原子3d轨道和氧原子2p轨道的杂化.导带主要由钛原子的3d轨道贡献,价带主要由氧原子的2p轨道贡献.吸收系数为10⁵ cm^-1量级,且吸收主要集中在低能区.折射率为n（0）=2.1,结果与实验符合. 关键词： 第一性原理 能带结构 光学性质     

Large atomic disorder in nanostructured LaNi5 alloys: A La L3-edge extended X-ray absorption fine structure study

Local structure of the nanostructured LaNi₅ alloys, prepared by ball-milling, has been studied using La L₃-edge extended X-ray absorption fine structure spectroscopy. The near-neighbor distances tend to decrease with the ball-milling, and the mean square relative displacements (MSRD) show substantial increase suggesting an increased atomic disorder. High temperature annealing helps in partial recovery of atomic order in the ball-milled samples for milling times upto 20 h, however, the long-time ball-milled samples seems to gain only a local random order. The results suggest that reduced unit-cell volume together with large atomic-disorder might be causing a higher energy-barrier for the hydride-phase formation in the long time ball-milled LaNi₅ powders.     

Electronic structure of BaTiO3 using resonant X-ray emission spectroscopy at the Ba-L3 and Ti-K absorption edges

We have studied the electronic properties of the ferroelectric barium titanate BaTiO₃ using two complementary bulk-sensitive spectroscopic probes, resonant X-ray emission spectroscopy (RXES) and X-ray absorption spectroscopy in the partial fluorescence mode (PFY-XAS) at the Ba-L₃ and Ti-K absorption edges. Contrary to a previous study, we found no fine structure in the pre-edge area of the PFY-XAS spectrum at the Ba-L₃ edge, and no temperature-induced spectral change was observed between room temperature and 150 °C. This result is not supportive of the possible presence of the displacement around Ba²⁺ at the Curie temperature. RXES spectra were measured at the Ti-K edge for BaTiO₃, along with SrTiO₃ and La-doped metallic SrTiO₃. The photon energy of the emission peak is found to be nearly constant throughout the absorption edge for all three compounds. We deduce the Ti 3d states to have a delocalized character, in contrast with the Ba 5d states, a property which is consistent with the proposed scenario of the formation of electric dipoles in BaTiO₃.     

First order paramagnetic-ferromagnetic phase transition in Tb doped La0.5Ca0.5MnO3 manganite

Effect of A-site disorder in half-doped La_0.5Ca_0.5MnO₃ created by the substitution of Tb at La site is studied through temperature dependent neutron diffraction, resistivity, and magnetization on La_0.375Tb_0.125Ca_0.5MnO₃ (LTC) to identify the evolution of phases as a function of temperature and magnetic field. Contrary to the parent system, the paramagnetic (PM) to ferromagnetic (FM) transition is found to be of first order but becomes observable only in fields above 1 T. Absence of this transition in zero and low fields along with the observation of a very intriguing and irreversible M-H curve at low temperature raises the question about the ground state of the system. It is identified from the specially designed measurement protocol that the ground state of the system becomes FM, contrary to the parent LCMO. However, this remains masked because of the hindrance to the transformation kinetics of the PM-FM first order transition in low fields. Significantly, though the thermal hysteresis of the first-order transition decreases with the measurement field, collapse of such a behavior to a critical point is not observed in LTC, unlike earlier observations in some other manganites.     

Relationship between phase structure and electrical properties of (K0.5Na0.5)NbO3-LiTaO3 lead-free ceramics

Lead-free piezoelectric ceramics of (1−x)K_0.5Na_0.5NbO₃-xLiTaO₃ (KNN-LT) system have been investigated in this work. X-ray diffraction, Raman spectra measurements, DSC (Differential Scanning Calorimetric), and dielectric constant versus temperature provide direct evidence that the phase transition temperature between tetragonal and orthorhombic shift to lower temperature with the increasing of LT content. The KNN-0.05LT ceramics exhibit the highest high-field d₃₃ up to 220 pm/V. At the same time, we also investigated the relationship between phase structure and electric properties, showing that the orthorhombic phase presents better piezoelectric temperature stabilities than the tetragonal phase. The result may provide a new way for KNN-based lead-free ceramics.     

0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算

采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO₃-0.5CaTiO₃晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO₃-0.5CaTiO₃为间接带隙,带隙值为0.52eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质.     

Research on charge-ordering state in La0.5Sr0.5MnO2.88 and La0.5Sr0.5Mn0.5Ti0.5O3 systems

The structural, magnetic and transport properties of La_0.5Sr_0.5MnO_2.88 and La_0.5Sr_0.5Mn_0.5Ti_0.5O₃ samples have been investigated systematically. Indeed, this series has been considered to understand the influence of physical parameters such as oxygen deficiency and titanium doping effect in undoped La_0.5Sr_0.5MnO₃ sample. Ceramic material based on La_0.5Sr_0.5MnO_2.88 exhibits interesting behaviours of charge-ordering (CO), ferromagnetic (FM) states and a good conductivity down to the lowest temperatures. The substitution of Ti for Mn destroyed drastically the CO, damaged the motion of itinerant e_g electrons and changed the local parameters of perovskite cell. A change of the structure from tetragonal to rhombohedral symmetry is observed causing a weakening of double-exchange interaction. The experiment results show that the suppression of the CO is sensitive to the variety of Mn³⁺/Mn⁴⁺ ratio. In a field of 8 T at 10 K, FM and CO phase can be evaluated to be ∼20:80 according to the μ_exp/μ_cal ratio for La_0.5Sr_0.5MnO_2.88, whereas the CO state is suppressed for La_0.5Sr_0.5Mn_0.5Ti_0.5O₃ sample, FM and anti-ferromagnetic (AFM) phase are coexisted and evaluated to be ∼54:46, respectively.     

Magnetic pair making and breaking effect of Ru in La0.7Sr0.3Mn0.9Ru0.1O3 and La0.5Sr0.5Co0.9Ru0.1O3

The substitutional effect of Ru on the magnetic and transport properties of double exchange ferromagnets, La_0.7Sr_0.3MnO₃ and La_0.5Sr_0.5CoO₃ has been investigated. It is found that substitution of 10% Ru at the Mn site of La_0.7Sr_0.3MnO₃ decreases the Curie temperature by 20 K than that of the parent compound. However, a large decrease in the Curie temperature, ΔT_c80 K and the system undergoes a transition from metallic state to insulating state is observed when 10% Ru is doped in La_0.5Sr_0.5CoO₃. The marginal effect of Ru in the Mn–O–Mn sublattice in comparison to the Co–O–Co sublattice could be due to the magnetic exchange interaction between Mn and Ru by virtue of the fact that Ru exhibits variable valence states, Ru⁺⁴/Ru⁺⁵. The e_g and t_2g parentage of Ru⁺⁵ is similar to Mn⁺⁴ and therefore, Ru⁺⁵ ion appears to participate in the double exchange mediated ferromagnetic (FM) interaction. On the other hand, Ruthenium (IV) ion disrupts an intermediate spin state of cobalt (Co⁺³: t_2g⁵e_g¹), forcing a double exchange FM state to anti-FM state.     

涂层导体用金属基带表面对过渡层成核的机理研究

涂层导体用金属基带的表面状况对在其上制备的过渡层的形貌和取向有很大影响.在Ni单晶、轧制辅助双轴织构基带(RABiTS)Ni和经过硫化处理的Ni基带三种不同衬底上采用磁控溅射法制备了CeO₂过渡层.结果表明,在Ni单晶和硫化处理的Ni基带上制备的CeO₂薄膜取向较差,而在RABiTS Ni上制备的CeO₂薄膜完全呈c轴取向,表面平整致密.反射高能电子衍射图显示,RABiTS Ni具有的c(2×2)的S超结构对CeO₂薄膜的取向生长起到了很重要的作用. 关键词： 涂层导体 金属基带 超结构 过渡层