A possible coupling mechanism between magnetism and dielectric properties in EuTiO3

The dielectric constant of an incipient ferroelectric EuTiO₃ exhibits a sharp decrease at about 5.5K, at which the antiferromagnetic ordering of the Eu spins simultaneously appears. This fact indicates the existence of a coupling between the magnetism and dielectric properties of EuTiO₃. We propose a possible coupling mechanism between the magnetic and electrical subsystems as -g\dsum_l \dsum_〈i,j〉q²_l\vec S_i·\vec S_j. In the framework of soft-mode theory, we have obtained analytically a dielectric constant expression related to the spin correlation of nearest neighbours of Eu ions.     

Structural and electronic properties of YPd5Al2

We present a study of structural and electronic properties of YPd₅Al₂. Specific-heat measurements reveal a relatively low Sommerfeld coefficient of the electronic contribution γ=4.1 mJ mol⁻¹ K⁻². No superconductivity is found down to 0.4 K. First-principles electronic-structure calculations based on density-functional theory have been performed and have been compared with available experimental structural and electronic data.     

Effect of hydrogen-doping on bonding properties of Ti3SiC2

Using the first principles method based on the density functional theory, we investigated the effect of hydrogen-doping on bonding properties of Ti₃SiC₂. The formation energies of hydrogen interstitials in three possible positions were calculated. The results show that hydrogen favors residing near the (0 0 1) Si plane. In these positions, hydrogen is hybridized most with 1s states of lattice atoms (Si and C), instead of Ti. The presence of hydrogen does not substantially influence the bonding nature of Ti₃SiC₂; chemical bonding is characterized by the hybridizations of Ti d-Si p and Ti d-C p states, and yields high strength. This is contrary to hydrogen-doping in transition metals, where the electron of hydrogen fills in the d bands of the metals and, as a consequence, decreases the cohesive strength of the lattice.     

Anisotropic properties of TaS2

The anisotropic properties of 1T- and 2H-TaS2 axe investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS2 exhibit anisotropic properties and the calculated electronic specific-heat coefficient γ of 2H-TaS2 accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the ε^xx（ω） spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1^xx（ω） of 1T-TaS2 below the energy level of 2.6 eV which is due to the lack of the enough CDW information for reference in our calculation. Furthermore, based on the values of optical effective mass ratio P of 1T and 2H phases it is found that the anisotropy in 2H-TaS2 is stronger than that in 1T-TaS2.     

Defect properties of CuCrO2: A density functional theory calculation

Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2.     

Structural and dielectric properties of Ru-based gate/Hf-doped Ta2O5 stacks

Hf-doped Ta₂O₅ thin films are studied with respect to their composition, dielectric and electrical properties. The incorporation of Hf is performed by sputtering of a 0.7 nm thick Hf layer on top of Ta₂O₅ and subsequent annealing to stimulate diffusion of Hf into Ta₂O₅ and their intermixing. The elemental in-depth distribution of the films is investigated by the time of flight secondary ion mass spectroscopy (ToF-SIMS), which has revealed that Hf and Ta₂O₅ are intermixed throughout the whole thickness. Two sub-layers exist in all the samples - an upper homogeneous Hf-doped Ta₂O₅ sub-layer and a near interfacial region which is a mixture of Ta- and Si-oxides. The X-ray reflectivity (XRR) analysis shows existence of interfacial layer with a thickness of about 1.9-2 nm, irrespectively of the total thickness of the stacks. Metal-oxide-Si structures with Ru and RuO₂ metal electrodes have been prepared and investigated in terms of dielectric constant, effective work function (EWF) and interfacial layer parameters. The influence of post-metallization annealing steps on these parameters was also studied.     

Structural,optical and dielectric properties of Ni substituted NdFeO3

Present study reports the structural, optical and dielectric properties of Ni substituted NdFe_1−xNi_xO₃ (0 ≤ x ≤ 0.5) compounds prepared through the ceramic method. X-ray diffraction (XRD) confirmed an orthorhombic crystal structure of all the samples. Both unit cell volume and grain size were found to decrease with an increase in Ni concentration. Morphological study by Scanning electron microscope (SEM) shows less porosity with Ni substitution in present system. From UV–vis spectroscopy, the optical band gap was found to increase with Ni doping. This observed behavior was explained on the basis of reduction in crystallite size, unit cell volume and its impact on the crystal field potential of the system after Ni substitution. The dielectric properties (?′ and tanδ) as a function of frequency or temperature, and the ac electrical conductivity (σ_ac) as a function of frequency have been studied. Hopping of charge carriers between Fe²⁺ → Fe³⁺ ions and Ni²⁺ → Ni³⁺ ions are held responsible for both electrical and dielectric dispersion in the system. Wide optical band gap and a very high dielectric constant of these materials promote them to be a suitable candidate for memory based devices in electronic industry.     

Structural,electronic and optical properties of Ca3Bi2: First-principles investigation

In this work by applying first principles calculations structural, electronic and optical properties of Ca₃Bi₂ compound in hexagonal and cubic phases are studied within the framework of the density functional theory using the full potential linearized augmented plane wave (FP-LAPW) approach. According to our study band gap for Ca₃Bi₂ in hexagonal phase are 0.47, 0.96 and 1?eV within the PBE-GGA, EV-GGA and mBJ-GGA, respectively. The corresponding values for cubic phase are 1.24, 2.08 and 2.14?eV, respectively. The effects of hydrostatic pressure on the behavior of the electronic properties such as band gap, valence bandwidths and anti-symmetry gap are investigated. It is found that the hydrostatic pressure increases the band widths of all bands below the Fermi energy while it decreases the band gap and the anti-symmetry gap. In our calculations, the dielectric tensor is derived within the random phase approximation (RPA). The first absorption peak in imaginary part of dielectric function for both phases is located in the energy range 2.0–2.5?eV which are beneficial to practical applications in optoelectronic devices in the visible spectral range. For instance, hexagonal phase of Ca₃Bi₂ with a band gap around 1?eV can be applied for photovoltaic application and cubic phase with a band gap of 2?eV can be used for water splitting application. Moreover, we found the optical spectra of hexagonal phase are anisotropic along E||x and E||z.     

Investigation of a 4H-SiC metal-insulation-semiconductor structure with an Al2O3/SiO2 stacked dielectric

Atomic layer deposited(ALD) Al2O3 /dry-oxidized ultrathin SiO2 films as a high-k gate dielectric grown on 8°off-axis 4H-SiC(0001) epitaxial wafers are investigated in this paper.The metal-insulation-semiconductor(MIS) capacitors,respectively with different gate dielectric stacks(Al2O3/SiO2,Al2O3,and SiO2) are fabricated and compared with each other.The I-V measurements show that the Al2O3/SiO2 stack has a high breakdown field(≥12 MV/cm) comparable to SiO2,and a relatively low gate leakage current of1×10-7A/cm2 at an electric field of4 MV/cm comparable to Al2O3.The 1-MHz high frequency C-V measurements exhibit that the Al2O3/SiO2 stack has a smaller positive flat-band voltage shift and hysteresis voltage,indicating a less effective charge and slow-trap density near the interface.     

超晶格SnO2掺Cr的电子结构和光学性质的研究

基于密度泛函理论的第一性原理,采用全势线性缀加平面波方法(FPLAPW)和广义梯度近似(GGA)来处理相关能,计算了Cr掺杂SnO₂超晶格的电子态密度、能带结构、介电函数、吸收系数、反射率和折射率.研究表明由于Cr的掺入,超晶格SnO₂在费米能级附近形成了新的电子占据态,出现了不连续的杂质能带,这是由Cr-3d态和O-2p,Sn-5s态电子所形成.介电谱在0—5.5 eV之间时出现了三个新的介电峰,在高能区介电谱主峰位置发生蓝移,峰值强度减小.吸收谱、反射谱和折 关键词： 超晶格 第一性原理 态密度 电子结构     

Ab initio study of ultra-incompressible ternary BeCN2 polymorph

The structural, mechanical, thermodynamic, and electronic properties calculated by projector-augmented wave method are presented for BeCN₂ in chalcopyrite and wurtzite-like structures. The calculated high bulk modulus (321 and 309 GPa) and large shear modulus (302 and 298 GPa) suggest that they are ultra-incompressible and hard materials. The ultra-incompressibility is attributed to a stacking of strongly three-dimensional covalent bonded CN₄ and BeN₄ tetrahedrons connected by corners. Thermodynamic study demonstrates that these two structures can be synthesized at ambient condition. Furthermore, the structural transformation from the wurtzite-like to the chalcopyrite phase was predicted at about 17 GPa according to the enthalpy difference calculations.     

Structural, elastic, electronic and magnetic properties of ThCr2Si2 from first-principles calculations

The tetragonal (s.g. I4/mmm; #139) ThCr₂Si₂ is widely known as a structural type of the broad family of the so-called 122-like ternary phases which includes now more than 800 members. Among them the superconducting iron-pnictides (discovered in 2008, -earth metals) and the newest superconducting iron-chalcogenides (discovered in 2010, metals) have attracted recently enormous interest in this class of materials. Meanwhile, the data about the electronic, magnetic, and elastic properties of the ThCr₂Si₂ phase itself are still practically absent. Here, by means of first-principles calculations, the optimized structural parameters, spin ordering of the magnetic ground state, independent elastic constants, bulk, shear, and Young’s moduli, elastic anisotropy indexes, total and partial densities of states, and inter-atomic bonding picture for ThCr₂Si₂ were obtained for the first time and analyzed in comparison with the aforementioned most popular 122-like systems and .     

Y掺杂Al2O3高k栅介质薄膜的制备及性能研究

利用射频反应共溅射方法制备了Y掺杂Al₂O₃电介质薄膜，用掠入射x射线衍射检测了薄膜的结构，用高分辨率扫描电子显微镜(HRSEM)、原子力显微镜(AFM)观察了薄膜断面和表面形貌，用高频C-V和变频C-V及J-V测量了样品的电学特性. 结果表明，Y的掺入使电介质薄膜的介电常数k有了很大提高(8.14—11.8)，并体现出了较好的介电特性. 分析认为：与氧具有较大电负性差的Y离子的加入，增大了薄膜中的金属—氧键(M—O)的强度；同时，Y的加入使Al₂O₃的结构和原子配位发生了改变，从而提高了离子极化对薄膜介电常数的贡献. 退火前后的XRD谱均显示薄膜为非晶态；HRSEM断面和AFM形貌像显示所制备的薄膜非常平整，能够满足器件要求. 关键词： 高k栅介质 掺杂氧化铝 射频反应溅射     

脉冲形成线用CaO-TiO2-Al2O3基介质陶瓷介电性能

设计了一种脉冲形成线用新型CaO-TiO2-Al2O3基介质陶瓷体系,采用传统固相法通过优化组分和制备工艺,调控材料的微结构,获得了介电性能优异的介质陶瓷。其介电常数在15~35之间可调,介电损耗小于0.002,频率稳定性好。在厚度为1 mm时,介电强度高达50 kV/mm。研究了厚度对CaO-TiO2-Al2O3基介质陶瓷介电强度的影响规律,当厚度从1 mm减小到0.1 mm时,介电强度呈非线性增大,从50 kV/mm（1 mm厚样品）提高到92 kV/mm（0.1 mm厚样品）,可见,CaO-TiO2-Al2O3基介质陶瓷的电击穿与其机械损坏具有相似性。结合CaO-TiO2-Al2O3基介质陶瓷的化学组分和微观结构,CaO-TiO2-Al2O3基介质陶瓷优越的电击穿特性可以用弱点击穿理论解释。     

Influence of patterned TiO2/SiO2 dielectric multilayers for back and front mirror facetson GaN-based laser diodes

Ridge InGaN multi-quantum-well-structure （MQW） edge-emitting laser diodes （LDs） were grown on （0001） sapphire substrates by low-pressure metal-organic chemical vapour deposition （MOCVD）. The dielectric TiO2/SiO2 front and back facet coatings as cavity mirror facets of the LDs have been deposited with electron-beam evaporation method. The reflectivity of the designed front coating is about 50% and that of the back high reflective coating is as high as 99.9%. Under pulsed current injection at room temperature, the influences of the dielectric facets were discussed. The threshold current of the ridge GaN-based LDs was decreased after the deposition of the back high reflective dielectric mirrors and decreased again after the front facets were deposited. Above the threshold, the slope efficiency of the LDs with both reflective facets was larger than those with only back facets and without any reflective facets. It is important to design the reflectivity of the front facets for improving the performance of GaN-based LDs.     

内掺过渡金属富勒烯衍生物Ni@C20H20几何结构、成键和电磁性质的密度泛函计算研究

采用密度泛函理论中的广义梯度近似对Ni@C₂₀H₂₀的几何结构、成键和电磁性质进行密度泛函计算研究.结构优化发现位于偏离笼子中心三种位置处的Ni原子优化之后均回到笼子中心.结合能和能隙分析表明C₂₀H₂₀的中心位置是Ni原子热力学和动力学最稳定的位置.成键分析表明：Ni原子位于C₂₀H₂₀中心时,和C原子之间几乎没有相互作用,保持自己的孤立状态.电磁分析表明：原子磁矩为2关键词： 20H₂₀')" href="#">C₂₀H₂₀ 20H₂₀')" href="#">Ni@C₂₀H₂₀ 几何结构 成键 电磁性质 密度泛函理论     

Annealing effects on structure and laser-induced damage threshold of Ta2O5/SiO2 dielectric mirrors

The effects of annealing on structure and laser-induced damage threshold (LIDT) of Ta₂O₅/SiO₂ dielectric mirrors were investigated. Ta₂O₅/SiO₂ multilayer was prepared by ion beam sputtering (IBS), then annealed in air under the temperature from 100 to 400 °C. Microstructure of the samples was characterized by X-ray diffraction (XRD). Absorption of the multilayer was measured by surface thermal lensing (STL) technique. The laser-induced damage threshold was assessed using 1064 nm free pulsed laser at a pulse length of 220 μs.

It was found that the center wavelength shifted to long wavelength gradually as the annealing temperature increased, and kept its non-crystalline structure even after annealing. The absorbance of the reflectors decreased after annealing. A remarkable increase of the laser-induced damage threshold was found when the annealing temperature was above 250 °C.     

异质界面对Ca(Mg1/3Nb2/3)O3/CaTiO3叠层薄膜结构和介电性能的影响

采用异质叠层方式制备出一定厚度的Ca(Mg_1/3Nb_2/3)O₃/CaTiO₃(CMN/CT)叠层薄膜,研究了异质界面对薄膜结构、微观形貌及介电性能的影响及其规律.根据实验测试结果,提出CMN/CT叠层薄膜的模拟等效电路,建立介电常数和介电损耗的理论计算公式.结果表明:CMN/CT异质叠层薄膜具有完全正交钙钛矿结构,结构致密,厚度均匀,薄膜中存在独立的CMN和CT相.异质界面处存在过渡层,随着薄膜中异质界面个数增加,介电常数增大,介电损耗减小.减小界面过渡层的厚度,有利于提高CMN/CT叠层薄膜的介电性能.     

Structures, phase transition, elastic properties of SnO2 from first-principles analysis

We investigate the structural, phase transition and elastic properties of SnO₂ in the rutile-type, pyrite-type, ZrO₂-type and cotunnite-type phases by the plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are well consistent with the available experimental and other theoretical data. Also, we find that the rutile→pyrite, pyrite→ZrO₂ and ZrO₂→cotunnite phase transition occur at 12.9, 59.1 and 111.1 GPa, which are in better agreement with the experimental results than those of Gracia et al. (2007). Moreover, we obtain the pressure dependences of elastic constants for the four structures.     

紫外波段SiO2/Si3N4介质膜分布式布拉格反射镜的制备与研究

采用光学传递矩阵方法设计了紫外波段SiO₂/Si₃N₄介质膜分布式布拉格反射镜, 并利用等离子体增强化学气相沉积技术在蓝宝石(0001)衬底上制备了SiO₂/Si₃N₄介质膜分布式布拉格反射镜. 光反射测试表明, 样品反射谱的峰值波长仅与理论模拟谱线相差10 nm, 并随着反射镜周期数的增加而蓝移. 由于SiO₂与Si₃N₄具有相对较大的折射率比, 因而制备的周期数为13的样品反射谱的峰值反射率就已大于99%. 样品反射谱的中心波长为333 nm, 谱峰的半高宽为58 nm. 样品截面的扫描电子显微镜和表面的原子力显微镜测量结果表明, 样品反射谱的中心波长蓝移是由子层的层厚和界面粗糙度的变化引起的. X射线反射谱表明,子层界面过渡层对于反射率的影响较小, 并且SiO₂膜的质量比Si₃N₄差, 也是造成反射率低于理论值的原因之一.