Magnetic field induced order–order phase transition in magnetocaloric systems Mn2−xFexAs0.5P0.5 and MnFeAsyP1−y

An analysis is presented of experimental and theoretical results of the MnFeAs_yP_1−y (0.15≤y≤0.66) and Mn_2−xFe_xAs_0.5P_0.5 (0.5≤x≤1.0) systems to identify main traits that underlie the mechanism of formation of different antiferromagnetic (AF) phases in the two systems. The discrepancy between the calculated from first principles and experimental values of the magnetic moment in the ferromagnetic phase with cation substitution in the system Mn_2−xFe_xAs_0.5P_0.5 is due to the appearance of a canted magnetic structure. In this case, the emergence of an AF phase with decreasing iron concentration precedes a significant change in the electronic d-band filling. In the model of the spiral structure in the system of itinerant electrons it is shown that the stabilization of the AF phase with decreasing arsenic concentration, while maintaining the number of d-electrons, is a consequence of changes in the shape of the density of electronic states that occur with a decrease in unit-cell volume.     

Raman scattering in FeF3

Peaks in the FeF₃ phonon Raman spectrum are assigned to the A_1g(312 cm^-1) and E_g(105, 187, 450 cm^-1) representations of the D⁶_3d group. Anomalous temperature dependence of the frequency, intensity and line width of the 187 cm^-1 line has been observed.     

Raman spectroscopic study of carbon substitution in MgB2

We study the effect of carbon doping on the Raman spectrum of the MgB₂ superconductor. Out data show that significant changes in the Raman spectra of the MgB_2−xC_x compounds occur for carbon concentrations x>0.04. The E_2g mode at ∼580 cm⁻¹ hardens only moderately upon increased doping despite direct carbon substitution in the boron layers, while the dependence of its full width at half maximum (FWHM) on x reveals the competing effects of reduced electron-phonon coupling and increased disorder. The results are discussed in the framework of anisotropic lattice contraction and the position of the σ sub-bands with respect to the Fermi energy level. The relative intensity of the phonon peak at ∼770 cm⁻¹, associated with a peak in the phonon density of states, increases considerably and dominates for x=0.08. Additionally, it hardens and broadens with increasing x in the range 0.04-0.08. These changes can be associated with carbon substitution-induced disorder in the investigated samples.     

Symmetry-adapted tight-binding calculations of the totally symmetric A1 phonons of single-walled carbon nanotubes and their resonant Raman intensity

The atomistic calculations of the physical properties of perfect single-walled carbon nanotubes based on the use of the translational symmetry of the nanotubes face increasing computational difficulties for most of the presently synthesized nanotubes with up to a few thousand atoms in the unit cell. This difficulty can be circumvented by use of the helical symmetry of the nanotubes and a two-atom unit cell. We present the results of such symmetry-adapted tight-binding calculations of the totally symmetric A₁ phonons (the RBM and the G-band modes) and their resonant Raman intensity for several hundred nanotubes.In particular, we show that (1) the frequencies and the resonant Raman intensity of the RBM and the G-band modes show diameter and chirality dependence and family patterns, (2) the strong electron– phonon interactions in metallic nanotubes lead to Kohn anomalies at the zone center, (3) the G-band consists of a subband due to phonons of semiconducting tubes centered at 1593 cm⁻¹, a subband of phonons at 1570 cm⁻¹, and a subband of phonons of metallic tubes at 1540 cm⁻¹. The latter prediction confirms previous theoretical results but disagrees with the commonly adopted assignment of the G-band features.     

A lattice dynamical investigation of the Raman and the infrared frequencies of the cubic Y2Ru2O7 pyrochlore

A short-range force constant model has been applied for the first time to investigate the Raman and the infrared frequencies in Y₂Ru₂O₇ pyrochlore in its cubic phase of space group Fd3m. The calculations of zone center phonons have been made with four stretching and three bending force constants. The calculated values of Raman and infrared frequencies are in good agreement with the observed ones.     

Bi2ZnOB2O6单晶偏振拉曼光谱

本文通过分析不同几何配置下的偏振拉曼光谱对非线性光学晶体的晶格振动模式进行了研究. 首先根据因子群分析,将晶体的振动模按晶体对称群的不可约表示进行分类,其次测量了晶体在10–1600 cm^-1范围内,不同几何配置下的偏振拉曼光谱,并在此基础上指认了晶体的晶格振动模式. 300 cm^-1以下的振动峰,归结为晶体的外振动,来自[BiO₆],[ZnO₄],[BO₄]和[BO₃]原子基团的平动和转动;300cm^-1以上为晶体的内振动,主要与Bi-O,和Zn-O键振动有关. 晶体拉曼光谱中最高振动频率达到1407 cm^-1,被指认为[BO₃]三角形中B-O键的伸缩振动,体现了[BO₃]基团中高的电子非局域化程度. 关键词： 2ZnOB₂O₆单晶')" href="#">Bi₂ZnOB₂O₆单晶 偏振拉曼光谱 振动模式     

Enhanced Raman scattering from nano-SnO2 grains

We present the Raman spectra of nano-SnO_{2} grains with sizes from 4nm to 80nm excited by 532nm and 1.06μm lines. The enhanced Raman scattering of the nanograins is observed for both exciting lines when the grain size is less than 8nm. The less the grain size is, the more intensely the Raman scattering is enhanced. According to our results, the enhancements of the Raman intensity are a few tenfolds and different for different exciting lines when the grain size is 4nm. It can be attributed to enhanced Raman scattering by electron－hole pair excitations in the nanograins that originate from sub-microscopic (10nm) size and other defect- and surface-related features. A critical size that divides respective predominance of bulk properties and the defect-, surface-, and size-related features can be determined to be about 8nm.     

Raman spectra and XPS studies of phase changes in Ge2Sb2Te5 films

Ge_2Sb_2Te_5 film was deposited by RF magnetron sputtering on Si (100) substrate. The structure of amorphous and crystalline Ge_2Sb_2Te_5 thin films was investigated using XRD, Raman spectra and XPS. XRD measurements revealed the existence of two different crystalline phases, which has a FCC structure and a hexagonal structure, respectively. The broad peak in the Raman spectra of amorphous Ge_2Sb_2Te_5 film is due to the amorphous －Te－-Te－ stretching. As the annealing temperature increases, the broad peak separates into two peaks, which indicates that the heteropolar bond in GeTe_4 and the Sb－Sb bond are connected with four Te atoms, and other units such as (TeSb) Sb－Sb (Te_2) and (Sb_2) Sb－Sb (Te_2), where some of the four Te atoms in the above formula are replaced by Sb atoms, remain in crystalline Ge_2Sb_2Te_5 thin film. And from the results of Raman spectra and XPS, higher the annealing temperature, more Te atoms bond to Ge atoms and more Sb atoms substitute Te in (Te_2) Sb－Sb (Te_2).     

Raman spectroscopic analysis of sulphur-doped TiO2 by co-grinding with TiS2

Doping sulphur into titania has been tried using TiS₂ as a doper based on the mechanically induced solid-state reaction between TiO₂ and TiS₂. The prepared samples have been characterized by X-ray diffraction (XRD), Raman spectroscopy and UV-Vis reflectance spectroscopy. Raman analysis, particularly has been proved to be effective in assessing the sulphur doping by correlating the oxygen deficiency of the doped oxide with the change of active Eg mode of rutile phase.     

Raman spectra of Ba6−3xSm8+2xTi18O54 solid solution

Raman spectra of Ba_6−3xSm_8+2xTi₁₈O₅₄ solid solution were investigated as the function of x and sintering time. Reasonable explanations were provided about the Raman shifts and their intensities at 1013, 590, 751, 280, 232 cm⁻¹. 1013 cm⁻¹ demonstrates the existence of BaCO₃ phase in solid solution, 590 cm⁻¹ is the symmetric stretching mode of the basal oxygens of the octahedral; 280 and 232 cm⁻¹ are the symmetric stretching modes resulted from the tilt of octahedral when large cation sites are Sm³⁺ and Ba²⁺. The shoulder peak appearing around 302 cm⁻¹ is related to the vacancy produced by the unequal valence of Sm³⁺ and Ba²⁺.     

Ca2P2O7温致相变的拉曼光谱研究

本文采用高温原位拉曼光谱研究了冷却方式对焦磷酸钙相变及其晶型制备的影响, 并结合第一性原理计算, 解析了α与β焦磷酸钙晶体的拉曼振动归属。研究表明, 从相变点之上快冷至室温可得到α焦磷酸钙; 当焦磷酸钙在1373 K保温时发生相变, 并进一步缓冷得到β焦磷酸钙; 而当在1373 K保温快冷可得到α与β的混合相, 混合相中各组分含量由相变点保温时间和冷却速率有关。高温原位拉曼光谱能原位观察无机材料制备过程中相的变化。     

Strength of the phonon-coupling mode in La2−xSrxCuO4, Bi2Sr2CaCu2O8+x and Y Ba2Cu3O6+x composites along the nodal direction

Despite the intensive efforts for determining the mechanism that causes high-temperature superconductivity in copper oxide materials, no consensus on the pairing mechanism has been reached. Recent advances in high resolution angle-resolved photoemission spectroscopies have suggested that a sizeable electron-phonon coupling exists as the principal cause for kinks in the dispersion relations (energy versus wave vector) of the electronic states. Here, we report on a systematic study about the influence of the electron-phonon coupling parameter “λ” in the electronic quasiparticle dispersions of a wide family of CuO composites. In particular, the influence of the doping level in the cuprate families, La_2−xSr_xCuO₄, Bi₂Sr₂CaCu₂O_8+x and Y Ba₂Cu₃O_6+x over the dressing of the charge carriers, i.e., on the enhancement of the effective mass and the strength of the coupling mode for the nodal direction of the Fermi surface has been analyzed. Universal effects as the nodal kinks at low energies are theoretically reproduced, emphasizing the necessary distinction between the general electron mass-enhancement parameter λ^∗ and the conventional electron-phonon coupling parameter λ. Our analysis shows a remarkable agreement between theory and experiment for different samples and at different doping levels. In fact, in LSCO family, the coupling constant λ calculated consistently with the nodal kink dispersions, reproduces the observed critical temperatures T_c, the gap ratio 2Δ₀/k_BT_c, and other parameters which have been studied from a wide set of natural and empirical equations which have been used along the last decades. It will be concluded that the strong renormalisation of the band structure can be explained in terms of the phonon coupling mode, and must therefore be included in any microscopic theory of superconductivity, even for those materials in which the contribution to the pair formation can be less dominant. Nevertheless, in more anisotropic structures, simulations reducing the Coulomb effects to encourage the phonon mechanism reveal as seems unavoidable to consider additional coupling modes that justify the higher critical temperatures observed in BSCCO and YBCO samples.     

钙钛矿(C6H5CH2NH3)2PbBr4拉曼光谱研究

运用激光拉曼光谱实验和密度泛函理论计算研究了450～1 700 cm-1光谱范围内有机-无机杂化钙钛矿材料(C₆H₅CH₂NH₃)₂PbBr₄的振动模式特性。对比实验所得拉曼光谱和理论计算所得拉曼光谱,发现密度泛函理论计算可以很好的模拟(C₆H₅CH₂NH₃)₂PbBr₄有机部分的分子振动模式。同时通过比较分析密度泛函理论计算和参考文献,对450～1 700 cm-1光谱范围内的拉曼峰的分子振动模式进行了初步的归属,并发现该光谱范围内的拉曼峰主要是由(C₆H₅CH₂NH₃)₂PbBr₄分子中有机部分振动所产生的。     

正磷酸盐晶体Ba3(PO4)2和Sr3(PO4)2高温拉曼光谱研究

测量了碱土金属正磷酸盐Ba₃(PO₄)₂和Sr₃(PO₄)₂常温及高温拉曼光谱, 对拉曼振动模式进行指认, 并分析了晶体拉曼振动光谱及晶体结构在高温下的变化. 在温度升高的过程中, 拉曼振动频率向低频移动且振动峰宽度展宽, 晶体中的P-O平均键长随温度升高而变长, 但O-P-O的键角并未发生变化. 晶体在900 ℃以下无结构相变发生. 关键词： 3(PO₄)₂和Sr₃(PO₄)₂')" href="#">Ba₃(PO₄)₂和Sr₃(PO₄)₂ 高温拉曼光谱 振动模式 高温结构     

Magnetic structure of TmCu2Ge2

TmCu₂Ge₂ compound crystallizes in the tetragonal ThCr₂Si₂-type crystal structure. The neutron diffraction reveals the presence of an incommensurate antiferromagnetic order below T_N=2.5 K. The Tm magnetic moment of 5.0(1) μ_B at 0.47 K is parallel to the c-axis. The order is described by the propagation vector k=[k_x, k_x, 0], where k_x=0.117(3). The increase of the values of the components k_x near the Néel temperature is observed.     

Magnetic properties for the Mn2GeTe4 compound

Measurements of magnetic susceptibility χ, in the temperature range from 2 to 300 K, and of magnetization M vs. applied magnetic field B, up to 5 T, at various temperatures were made on polycrystalline samples of the Mn₂GeTe₄ compound. It was found that Mn₂GeTe₄ has a Néel temperature T_N of about 135 K, shows mainly antiferromagnetic behavior with a very weak superimposed ferromagnetic component that is attributed to spin canting. Also, the magnetic results suggest that a possible spin-glass transition takes place at T_f≈45 K. The spin-glass order parameter q(T), determined from the susceptibility data, was found to be in agreement with the prediction of conventional spin-glass theory. The M vs. B results indicated that bound magnetic polarons (BMPs) occur in the compound, and that the effects from BMPs disappear at approximately 80 K. The M vs. B curves were well fitted by a Langevin type of equation, and the variation of the fitting parameters determined as a function of temperature. Using a simple spherical model, the radius of the BMP in the material was found to be about 27 Å; this value is similar to the effective Bohr radius for an acceptor in the II-IV-V₂ and I-III-VI₂ ternary semiconductor compounds.     

Lattice dynamical study of Sr2B′UO6 (B′=Ni, Co) double perovskites

A short range force constant model has been used within the normal coordinate analysis framework for the first time to investigate the lattice dynamics of Sr₂B′UO₆ (B′=Ni, Co) double perovskites having space group P2_1/n. The zone centre phonons have been calculated with ten stretching force constants and eight bending force constants in the nickel compound and ten stretching and nine bending force constants in cobalt compound. The theoretically obtained values of Raman and infrared wave numbers exhibit a satisfactory agreement with the experimental values. A complete assignment of these frequencies to specific modes has also been made.     

不同晶粒尺寸SnO2纳米粒子的拉曼光谱研究

对晶粒尺寸在4—80nm范围的纯SnO₂纳米颗粒进行了拉曼散射研究.除了SnO₂本征拉曼振动峰外，还有几个新的拉曼振动峰和波长在700nm左右的一个发光很强而且峰宽很大的荧光峰被观察到.结果所示，当纳米颗粒尺寸减小时，纳米SnO₂颗粒的体相 特征拉曼峰变弱，而由缺陷，表面和颗粒尺寸引起的相关效应呈强势.晶粒尺寸在20nm左右是引起体相拉曼光谱变化的临界尺寸.晶粒尺寸在20nm以下，其体相拉曼峰的发生宽化和峰位移动，以及分别出现在位于571cm^-1 的表面振动峰，位于351cm-1 处的界面峰和与表面吸附水分子及氢氧基团的N系列拉曼峰是纳米SnO颗粒的主要特征.这些结果反映了纳米颗粒的微结构变化与颗粒尺寸和表面效应以及它们之间相互作用的信息. 关键词： ２')" href="#">纳米SnO_２ 拉曼光谱 荧光光谱 水分子的吸附     

Raman scattering of the MoS2 and WS2 single nanotubes

We report here the results of the first resonance Raman study on single MoS₂ and WS₂ nanotubes and microtubes synthesized by chemical transport reaction. These multiwall tubes represent the longest known inorganic nanotubes grown up to several millimetre lengths with diameters ranging from less than ten nanometers to several micrometers. The nanotubes grown at nearly equilibrium conditions contain extremely low density of structural defects. The selected area diffraction on the thick-wall nanotubes revealing the rhombohedral (3R) stacking, otherwise stable at elevated pressure above 4 GPa, provides indirect evidence of the presence of strain incorporated into the nanotube wall. Results are compared with phonon spectra of plate-like crystals of the same compound. The observed up-shift of Raman peaks in the tubes spectra is explained by the presence of strain. Well preserved crystal structure of tubes is confirmed by comparison with phonon spectra of nanostructured materials from literature.