Rh_(13)团簇的几何结构和电子与磁性性质的计算(英文)

利用密度泛函理论,对Rh_(13)团簇的几何结构、电子和磁性性质进行了研究,在优化过程中,其几何结构由正二十面体演化为变形的非对称结构,相邻原子间由等键长变为不等键长.优化后Rh_(13)团簇的结合能比前面的其他研究者所得的结果大得多,这表明变形后的非对称结构比对称的正二十面体结构更为稳定.虽然我们得到的原子平均磁矩较之前面的研究者的结果小了一些,但是仍然比实验结果大,这一情况说明我们所得到的变形的非对称几何结构与真实的未知基态结构仍还有差异.同时我们还发现优化后的Rh_(13)团簇的价带宽度和交换劈裂都有一定程度的展宽和变大,态密度的峰值有远离费米能级向两侧移动的趋势.     

Optoelectronic properties of SnO_2 thin films sprayed at different deposition times

This article presents the elaboration of tin oxide(SnO_2) thin films on glass substrates by using a home-made spray pyrolysis system. Effects of film thickness on the structural, optical, and electrical film properties are investigated. The films are characterized by several techniques such as x-ray diffraction(XRD), atomic force microscopy(AFM), ultravioletvisible(UV–Vis) transmission, and four-probe point measurements, and the results suggest that the prepared films are uniform and well adherent to the substrates. X-ray diffraction(XRD) patterns show that SnO_2 film is of polycrystal with cassiterite tetragonal crystal structure and a preferential orientation along the(110) plane. The calculated grain sizes are in a range from 32.93 nm to 56.88 nm. Optical transmittance spectra of the films show that their high transparency average transmittances are greater than 65% in the visible region. The optical gaps of SnO_2 thin films are found to be in a range of 3.64 e V–3.94 e V. Figures of merit for SnO_2 thin films reveal that their maximum value is about 1.15 × 10-4-1?atλ = 550 nm. Moreover, the measured electrical resistivity at room temperature is on the order of 10-2?·cm.     

Spin-cluster glass state in U(Ga_(0.95)Mn_(0.05))_3

We report the study of a low temperature cluster glass state in 5% Mn-doped UGa_3 heavy fermion compound. This compound transforms from a paramagnetic state to a spin-cluster glass state, which is confirmed by measuring the dc susceptibility and magnetization. The ac susceptibility exhibits a frequency-dependent peak around Tf, which provides direct evidence of the cluster glass state. By analyzing the field-dependent magnetization and frequency-dependent ac susceptibility in detail, we deduce that this compound forms a spin-cluster glass state below T_f.     

First-principles investigation of electronic structure,effective carrier masses,and optical properties of ferromagnetic semiconductor CdCr_2S_4

The electronic structures, the effective masses, and optical properties of spinel CdCr_2S_4 are studied by using the fullpotential linearized augmented planewave method and a modified Becke–Johnson exchange functional within the densityfunctional theory. Most importantly, the effects of the spin–orbit coupling(SOC) on the electronic structures and carrier effective masses are investigated. The calculated band structure shows a direct band gap. The electronic effective mass and the hole effective mass are analytically determined by reproducing the calculated band structures near the BZ center.SOC substantially changes the valence band top and the hole effective masses. In addition, we calculated the corresponding optical properties of the spinel structure CdCr_2S_4. These should be useful to deeply understand spinel CdCr_2S_4 as a ferromagnetic semiconductor for possible semiconductor spintronic applications.     

Eu掺杂TbMnO3多晶材料的介电性质

采用固相反应法制备了Tb_0.8Eu_0.2MnO₃多晶材料.对样品的X射线衍射（XRD）分析表明Eu³⁺固溶于TbMnO₃中.测量了样品在低温(100 K ≤T≤ 300 K)和低频下(200 Hz≤f≤100 kHz)的复介电性质.在此温度区间内发现了两个介电弛豫峰.经分析认为低温峰（T≈170 K）起源于局域载流子漂移引起的偶极子极化效应,而高温峰（T≈290 K）则是由离子电导产生的边界和界面层的电容效应引起的.电阻率的测量显示在低温下（T≈230 K）存在明显的导电机制转变.     

SrF2-CaF2混合物薄膜的物理及红外光学特性研究

采用热蒸发和电子束蒸发两种沉积方式分别沉积了相同厚度的SrF₂-CaF₂ (比例为1∶1) 的混合物薄膜,对其物理和光学特性进行了研究,并定量地给出了其在红外波段的光学常数,填补了这一数据的空白. 同时提供了一种获得不同低折射率薄膜的方法.文中还以该比例的混合物作为低折射率材料,研制出具有很好的光学性能的长波红外宽光谱增透膜.     

高温条件下Ga3PO7晶体热学及声表面波性质的理论研究

高温压电晶体是许多机电器件必需的一种多功能材料, Ga₃PO₇晶体的居里温度高达1364 ℃, 可应用于高温极限条件. 但是预测高温极限条件下晶体的结构以及物理性质的问题采用实验研究的手段非常困难, 而理论上的预测未见研究. 本文采用密度泛函-准谐振近似理论计算了温度在0-1200 ℃范围内Ga₃PO₇ 晶体的结构常数和热学性质, 结果表明Ga₃PO₇晶体的晶格常数a和c随温度的升高呈线性增大, 且c方向受温度影响更为显著; 晶体的密度随温度的升高而减小, 计算的a 和c方向平均热膨胀系数分别为1.67×10^-6 K^-1和3.58×10^-6 K^-1, 高温区定压热容为2.067 J/g·K, 与实验值一致. 计算了从常温到高温下该晶体的弹性常数以及体弹性模量的变化, 研究了高温条件下的声表面波特性, 发现随着温度的升高, 声表面波速度浮动较小, 而机电耦合系数略有增大; 在传播角为151° 时该晶体具有较好的温度稳定性且机电耦合系数达到最大值, 这表明Ga₃PO₇ 晶体是一种有望应用于高温环境下的压电晶体.     

New massively parallel linear-response coupled-cluster module in ACES III: application to static polarisabilities of closed-shell molecules and oligomers and of open-shell radicals

ABSTRACT

Stemming from our implementation of parallel coupled-cluster (CC) capabilities for electron spin resonance properties [J. Chem. Phys. 139, 174103 (2013)], we present a new massively parallel linear response CC module within ACES III. Unlike alternative parallel CC modules, this general purpose module evaluates any type of first- and second-order CC properties of both closed- and open-shell molecules employing restricted, unrestricted and restricted-open-shell Hartree–Fock (HF) references. We demonstrate the accuracy and usefulness of this module through the calculation of static polarisabilities of large molecules. Closed-shell calculations are performed at the following levels: second-order many-body perturbation theory [MBPT(2)], CC with single- and double-excitations (CCSD), coupled-perturbed HF and density functional theory (DFT), and open-shell calculations at the unrestricted CCSD (UCSSD) one. Applications involve eight closed-shell organic-chemistry molecules (Set I), the first four members of the closed-shell thiophene oligomer series (Set II), and five open-shell radicals (Set III). In Set I, all calculated average polarisabilities agree reasonably well with experimental data. In Set II, all calculated average polarisabilities vs. the number of monomers show comparable values and saturation patterns and demonstrate that experimental polarisabilities may be inaccurate. In Set III, UCCSD perpendicular polarisabilities show a reasonable agreement with previous UCCSD(T) and restricted-open-shell-MBPT(2) values.     

Dielectric,thermal and Raman spectroscopy studies of lead-free (Na0.5Bi0.5)1−xSrxTiO3 (x = 0, 0.04 and 0.06) ceramics

ABSTRACT

Lead-free (Na_0.5Bi_0.5)_1?xSr_xTiO₃ (x = 0, 0.04 and 0.06) ceramics with relative densities above 97% were prepared by solid-state synthesis process. Their dielectric, thermal and Raman properties were studied. X-ray diffraction analysis shows perovskite structure with rhombohedral symmetry at room temperature. Sr doping of Na_0.5Bi_0.5TiO₃ (NBT) results in an increase of the dielectric permittivity, diffusing of the permittivity maximum and its shift toward lower temperatures. The temperature of the rhombohedral–tetragonal phase transition indicated by the differential scanning calorimetry (DSC) peak and relaxational dielectric anomaly near the depolarization temperature are also shifted toward lower temperatures. The observed increase and broadening of the permittivity maximum, enhancement of the dielectric relaxation near the depolarization temperature, broadening of the DSC anomaly related to the rhombohedral–tetragonal phase transition and broadening of the Raman bands with increasing Sr content are attributed to the increase of the degree of cationic disorder and evident enhancement of the relaxor-like features in NBT–xST. This enhancement could play a positive role in the improvement of the piezoelectric performance of NBT-based ceramics.     

Mechanical and tribological enhancement of polyoxymethylene-based composites with long basalt fiber through melt pultrusion

Abstract

The polyoxymethylene (POM)/basalt fiber composites were prepared by use of long fiber-reinforced thermoplastic technology through melt pultrusion. The mechanical and tribological properties, morphology, and thermal stability of the resulting composites were investigated. The composites exhibit significant improvements in tensile, flexural, and notched impact strength. These mechanical strength and toughness are dependent on the fiber content over the full range of the study. The residual fiber length and distribution in the injection-molded specimens were characterized. The prominent reinforcement effect of basalt fiber on POM is derived from the supercritical fiber length, which is much longer than that of the short fiber-reinforced ones and thus makes the composites take full advantage of the strength of the reinforcing fibers. The Kelly–Tyson model was used to predict the ultimate tensile strength of POM composites using the measured values of residual fiber length in the matrix, but the deviations were observed at the high contents of basalt fiber. The morphologic investigation indicates that the fiber pullout and fiber breakage both contribute energy dissipation to the tensile fracture of the composites. The tribological characterization indicates that the friction coefficients and specific wear rates of POM composites also decrease remarkably. Such an improvement of tribological performance is due to the presence of the high wear-resistant basalt fibers on the top of the worn surface bearing the dynamic loadings under sliding. Moreover, the dynamic mechanical analysis reveals that the storage moduli of the composites increase with increasing the fiber content, whereas the loss factors present an opposite trend.