Structural and electrical properties of Ga–Te systems under high pressure

First-principles evolutionary calculation was performed to search for all probable stable Ga–Te compounds at extreme pressure. In addition to the well-known structures of P6_3/mmc and Fm-3 m Ga Te and I4/m Ga_2 Te_5, several new structures were uncovered at high pressure, namely, orthorhombic I4/mmm GaTe_2 and monoclinic C2/m Ga Te_3, and all the Ga–Te structures stabilize up to a maximum pressure of 80 GPa. The calculation of the electronic energy band indicated that the high-pressure phases of the Ga–Te system are metallic, whereas the low-pressure phases are semiconductors. The electronic localization functions(ELFs) of the Ga–Te system were also calculated to explore the bond characteristics. The results showed that a covalent bond is formed at low pressure, however, this bond disappears at high pressure, and an ionic bond is formed at extreme pressure.     

SnO2/Co3O4 nanofibers using double jets electrospinning as low operating temperature gas sensor

SnO₂/Co₃O₄nanofibers(NFs)are synthesized by using a homopolar electrospinning system with double jets of positive polarity electric fields.The morphology and structure of SnO₂/Co₃O₄hetero-nanofibers are characterized by using field emission scanning electron microscope(FE-SEM),transmission electron microscope(TEM),x-ray diffraction(XRD),and x-ray photoelectron spectrometer(XPS).The analyses of SnO₂/Co₃O₄NFs by EDS and HRTEM show that the cobalt and tin exist on one nanofiber,which is related to the homopolar electrospinning and the crystallization during sintering.As a typical n-type semiconductor,Sn O₂has the disadvantages of high optimal operating temperature and poor reproducibility.Comparing with Sn O₂,the optimal operating temperature of SnO₂/Co₃O₄NFs is reduced from 350℃to 250℃,which may be related to the catalysis of Co₂O₂.The response of SnO₂/Co₃O₄to 100-ppm ethanol at 250℃is 50.9,9 times higher than that of pure Sn O₂,which may be attributed to the p–n heterojunction between the n-type Sn O₂crystalline grain and the p-type Co₂O₂crystalline grain.The nanoscale p–n heterojunction promotes the electron migration and forms an interface barrier.The synergy effects between Sn O₂and Co₂O₂,the crystalline grain p–n heterojunction,the existence of nanofibers and the large specific surface area all jointly contribute to the improved gas sensing performance.     

Stable Compositions,Structures and Electronic Properties in K–Ga Systems Under Pressure

New stable stoichiometries in K-Ga systems are firstly investigated up to 100 GPa by the unbiased structure searching techniques.Six novel compositions as K₄Ga,K₃Ga,K₂Ga,KGa,KGa₂ and KGa₄ are found to be thermodynamically stable under pressure.Most of the predicted stable phases exhibit metallic character,while the Fd■m KGa phase behaves as a semiconductor with a bandgap ～1.62 eV.Notably,the gallium atoms exhibit different interesting morpho...     

Pressure dependence of the thermal stability in LiMn2O4

Structural stability in terms of the decomposition temperature in LiMn₂O₄ was systematically investigated by a series of high-temperature and high-pressure experiments.LiMn₂O₄ was found to have structural stability up to 5 GPa at room temperature.Under ambient pressure,the compound decomposed at 1300℃.The decomposition temperature decreased with increasing pressure,yielding more complex decomposed products.Below the decomposition temperature,the crystal structure of LiMn₂O₄ varied with pressure.The presented results in this study offer new insights into the thermal and pressure stability of LiMn₂O₄ materials as a cathode for lithium-ion batteries that can operate under extreme conditions.Therefore,these findings may serve as a useful guide for future work for improving lithium-ion batteries.     

Ab initio study on crystal structure and phase stability of ZrC_2 under high pressure

The structural stabilities and crystal evolution behaviors of the hyper stoichiometric compound ZrC₂(carbon rich;C/Zr> 1.0) are studied under ambient and high pressure conditions using first-principles calculations in combination with the particle-swarm optimization algorithm.Six viable structures of ZrC₂ in P21/c,Cmmm,Cmc2₁,P4₂/nmc,Immm and P6/mmm symmetries are identified.These structures are dynamically stable as their phonon spectra have no imaginary modes at zero pressure or at the selected high-pressure points.Among them,the P21/c phase represents the ground state structure,whereas P21/c,P4₂/nmc,Immm and P6/mmm phases are part of the phase transition series.The phase order and critical pressures of the phase transition are determined to be approximately 300 GPa according to the equation of states and enthalpy.Furthermore,the mechanical and electronic properties are investigated.The P21/c and Cmc2₁ phases display a semi-metal nature,whereas the P4₂/nmc,Immm,P6/mmm and Cmmm phases exhibit a metallic nature.Moreover,the present study reveals considerable information regarding the structural,mechanical and electronic properties of ZrC₂,thereby providing key insights into its material properties and evaluating its behavior in practical applications.     

57Fe Mössbauer spectrometry: A powerful technique to analyze the magnetic and phase characteristics in RE–Fe–B permanent magnets

This review summarizes the recent advances on the application of ⁵⁷Fe M?ssbauer spectrometry to study the magnetic and phase characteristics of Nd–Fe–B-based permanent magnets. First of all, the hyperfine structures of the Ce₂Fe₁₄B,(Ce,Nd)₂Fe₁₄B and MM₂Fe₁₄B phases are well-defined by using the model based on the Wigner-Seitz analysis of the crystal structure. The results show that the isomer shift δ and the quadrupole splitting ?EQ of those 2:14:1 phases show minor changes with the Nd content, while the hyperfine field Bhfincreases monotonically with increasing Nd content and its value is influenced by the element segregation and phase separation in the 2:14:1 phase. Then, the hyperfine structures of the low fraction secondary phases are determined by the ⁵⁷Fe M?ssbauer spectrometry due to its high sensitivity. On this basis,the content, magnetic behavior, and magnetization of the REFe₂ phase, the amorphous grain boundary(GB) phase, and the amorphous worm-like phase, as well as their effects on the magnetic properties, are systematically studied.     

First-principles study of co-adsorption behavior of O2and CO2molecules onδ-Pu(100)surface

First principles calculation is performed to study the co-adsorption behaviors of O₂and CO₂onδ-Pu(100)surface by using a slab model within the framework of density functional theory(DFT).The results demonstrate that the most favorable co-adsorption configurations are T_v-C₄O₇and T_p1-C₂O₈,with adsorption energy of-17.296 e V and-23.131 e V for CO₂-based and O₂-based system,respectively.The C and O atoms mainly interact with the Pu surface atoms.Furthermore,the chemical bonding between C/O and Pu atom is mainly of ionic state,and the reaction mechanism is that C 2 s,C 2 p,O 2s,and O 2p orbitals overlap and hybridize with Pu 6 p,Pu 6 d,and Pu 5 f orbital,resulting in the occurrence of new band structure.The adsorption and dissociation of CO₂molecule are obviously promoted by preferentially occupying adsorbed O atoms,therefore,a potential CO₂protection mechanism for plutonium-based materials is that in CO₂molecule there occurs complete dissociation of CO₂→C+O+O,then the dissociated C atom combines with O atom from O₂dissociation and produces CO,which will inhibit the O₂from further oxidizing Pu surface,and slow down the corrosion rate of plutoniumbased materials.     

Tunable Spin Hall Magnetoresistance in All-Antiferromagnetic Heterostructures

We investigate the spin Hall magnetoresistance （SMR） in all-antiferromagnetic heterostructuresα-Fe₂O₃/Cr₂O₃with Pt contacts.When the temperature is ultralow （<50 K）,the spin current generated in the Pt layer cannot be transmitted through Cr₂O₃ （t=4 nm）,and the SMR is near zero.Meanwhile,when the temperature is higher than the spin fluctuation temperature T_F （≈50 K） of Cr₂O₃ and lower than its Né...     

Electronic structure and optical properties of the red and yellow mercuric iodides

With the help of the ab initio full-potential linearized augmented plane wave (FPLAPW) method, calculations of the electronic structure and linear optical properties are carried out for red HgI₂ and yellow HgI₂. It is found that the red HgI₂ has a direct gap of 1.22834 eV and the yellow HgI₂ has an indirect gap of 2.11222 eV. For the red HgI₂, the calculated optical spectra are qualitatively in agreement with the experimental data. Furthermore, the origins of the different peaks of ε ₂ (ω ) are discussed. Our calculated anisotropic dielectric function of the red HgI₂ is a nice match with the experimental results. Our calculated results are able to reproduce the overall trend of the experimental reflectivity spectra. Although no comparable experimental and theoretical results are available, clearly, the above proves the reliability of our calculations, suggesting that our calculations should be convincing for the yellow HgI₂. Finally, the different optical properties are discussed.     

PHOTO- AND ELECTRO-LUMINESCENCE FROM HYDROGENATED AMORPHOUS SILICON CARBIDE FILMS PREPARED BY USING ORGANIC CARBON SOURCE

Hydrogenated amorphous silicon carbide (a-SiC:H) films were grown by using an organic source, xylene (C₈H₁₀), instead of methane (CH₄) in a conventional plasma enhanced chemical vapor deposition system. The optical band gap of these samples was increased gradually by changing the gas ratio of C₈H₁₀ to SiH₄. The film with high optical band gap was soft and polymer-like and intense photoluminescence were obtained. Room temperature electro-luminescence was also achieved with peak energy at 2.05 eV (600 nm) for the a-SiC:H film with optical band gap of 3.2 eV.     

A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes

Within the framework of density functional theory calculations,the structural,vibrational,and electronic properties of Zr_(n )C_(n-1)(n=2,3,and 4)and their functionalized MXenes have been investigated.We find that the most stable configurations for Zr-C MXene are the ones that the terminal groups F,O,and OH locate on the common hollow site of the superficial Zr layer and its adjacent C layer.F and OH-terminated Zr_3C_(2 )and Zr_4C_(3 )have small imaginary acoustic phonon branches aroundΓpoint while the others have no negative phonon modes.The pristine MXenes(Zr_2C,Zr_3C_(2 )and Zr_4C_3)are all metallic with large DOS contributed by the Zr atom at the Fermi energy.When functionalized by F,O and OH,new hybridization states appear and the DOS at the Fermi level are reduced.Moreover,we find that their metallic characteristic increases with an increase in n.For(Zr_(n )C_(n-1))O_2,Zr_2CO_(2 )is a semiconductor,Zr_3C_2O_(2 )is a semimetal,and Zr_4C_3O_(2 )becomes a metal.     

High-pressure polymorphs of LiPN2: A first-principles study

In this work, high-pressure phase behavior of LiPN₂ within 0–300 GPa was studied by using an unbiased structure searching method in combination with first-principles calculations. Three pressureinduced phase transitions were predicted, as tI16→hR4→cF64→oP8 at 44, 136, and 259 GPa, respectively. The six-fold coordination environments were found for all high-pressure polymorphs, which are substantially different from the four-fold coordination environments observed in the tI16 structure. The hR4 and cF64 structures consist of close-packed PN₆ and LiN₆ octahedra connected by edge-sharing, whereas the oP8 structure is built up from edge- and face-sharing PN₆ and LiN₆ octahedra with N lying in the center of the trigonal prisms. The electronic structure analysis reveals that LiPN₂ is a semiconductor within the pressure range studied and P-N and Li-N bonds are covalent and ionic, respectively. The results obtained are expected to provide insight and guidance for future experiments on LiPN₂ and other alkali metal nitridophosphates.     

Li2CO3/K3PO4复合助熔剂对新型Y2O2S：0.09Ti长余辉磷光体发光性能的影响

采用高温还原法合成了一种新型无稀土掺杂Y₂O₂S:0.09Ti长余辉发光材料。基于助熔剂种类对长余辉发光材料特性的重要作用,选择了对余辉衰减初期和后期余辉强度有明显作用的Li₂CO₃和K₃PO₄两种助熔剂,研究了不同配比(以下用x表示,x=Li₂CO₃/(Li₂CO₃+K₃PO₄))的复合助熔剂对Y₂O₂S:0.09Ti磷光体晶体结构和发光性能的作用,以获得具有较好综合发光性能的Y₂O₂S:0.09Ti磷光体。采用PL光谱和余辉测试仪对材料的发光特性进行了表征,用XRD研究了其晶体结构的变化。XRD结果表明,在复合助熔剂范围内(x=0~1.0)均可获得单相性的Y₂O₂S:0.09Ti磷光体。同时发现复合助熔剂比例不同制备的样品中,Y₂O₂S:0.09Ti磷光体晶体择优取向也发生明显的变化,且高比例Li₂CO₃有助于Y₂O₂S:0.09Ti磷光体的晶体形成。复合助熔剂比例x对样品的激发峰与发射谱主峰位置(565nm)基本没有影响;但助熔剂比例x对发射峰强度则有明显影响,随着x增加,该磷光体的发光强度先增后减,在x=0.8时发光强度最大。     

过渡金属硼碳化物TM_3B_3C和TM_4B_3C_2稳定性和性能的理论计算

在过渡金属轻元素化合物中,寻找新的硬质或者超硬材料是当前的一个研究热点.目前寻找范围多集中在过渡金属硼化物、碳化物和氮化物等二元体系,三元相的研究则相对较少.本文以已知Nb_3B_3C和Nb_4B_3C_2结构为模板,采用元素替代法构建了29种TM_3B_3C (TM为过渡金属元素)结构和29种TM_4B_3C_2结构,采用基于密度泛函理论的第一性原理计算方法,成功找到了热力学、动力学以及力学都稳定的Ta_3B_3C和Ta4B_3C2两种新相.结构搜索计算确认了这两相为全局能量最优结构.能带结构和态密度的计算显示这两相均为导体,导电性主要源于Ta原子的d电子.这两种新相的硬度大约为26 GPa,说明Ta_3B_3C和Ta_4B_3C_2属于高硬度材料,但不是超硬材料.     

Metallic Rb4C60 and Rb5C60 on the top layer of C60 single crystal

Photoemission studies reveal the existences of metallic Rb₄C₆₀ and Rb₅C₆₀ surface phases on the top layer of C₆₀ single crystal. After Rb₃C₆₀ thin film with thickness of nanometers has formed on the (1 1 1) surface layers of the C₆₀ single crystal, the excess deposition of Rb atoms do not induce the bulk-like face-centered cubic to body-centered tetragonal or body-centered cubic structure transitions at room temperature. The large size of C₆₀ molecule offers the surface vacancies for the formation of Rb₄C₆₀ and Rb₅C₆₀ monolayer that is further verified by Rb 3d core-level photoemission measurements. Valence band photoemission results exhibit the surface phases are metallic.     

以团簇加连接原子模型解析Cr-C共晶成分

Cr-C体系材料是重要硬质防护涂层的代表,具有共晶特征.我们的前期工作指出,共晶合金满足双团簇近程序结构模型,由两种稳定液体亚单元构成,各自满足理想非晶团簇成分式,这里的第一近邻团簇来自相关共晶相.显然共晶成分解析的关键在于获得团簇,而相结构中往往存在多种团簇,进入到非晶/共晶团簇成分式的主团簇定义是关键环节.本文通过应用Friedel振荡理论及原子密堆,以团簇分布的球周期性及孤立度为判据,以Cr-C共晶相为例,进一步细化了共晶相中的主团簇选择流程,再搭配以2,4或6个连接原子,获得了描述共晶成分Cr_(86)C_(14)和Cr_(67.4)C_(32.6)的双团簇成分式:[Cr-Cr_(14)+C-Cr_9]Cr C_3和[C-Cr_9+C-Cr_8]C_6,其中四种团簇分别来自共晶相Cr,Cr_(23)C_6,Cr_7C_3和Cr_3C_2.该工作进一步证实了团簇加连接原子模型在共晶点解析中的普适性,并从理论上支持了相关的材料设计.     

Inductively coupled plasma—atomic emission spectrometry (ICP-AES): an analytical technique for the chemical characterization of perovskite ceramic semiconductors

The possibilities of inductively coupled plasma-atomic emission spectrometry (ICP-AES) for the chemical characterization (dopants, impurities, and macroconstituents) of perovskite ceramic semiconductors (PTC thermistors, varistors, manganites, cobaltites) are shown. The dissolution of the samples is achieved by five methods: (a) decomposition with HCl in a Teflon-lined pressure vessel, (b) decomposition with HF + H₂SO₄ in a Teflon-lined pressure vessel, (c) decomposition with (NH₄)₂SO₄ + H₂SO₄ in a platinum dish, (d) fusion with Na₂CO₃ + Na₂B₄O₇ in a platinum crucible, (e) fusion with Li₂B₄O₇ in a graphite crucible. The spectral interferences and the inter-element effects are studied and corrected. The detection limits are comprised, approximately, between 0.00001% and 0.1%. High sensitivity and good precision are attained.     

Preparation and superconducting properties of YBa2Cu4O8

Samples of YBa₂Cu₄O₈ are prepared by means of a new high oxygen pressure technique employing oxygen-HIP. Both magnetization and resistivity measurements show the superconductivity transition at 82.5 K. The lower and upper critical fields of YBa₂Cu₄O₈ are obtained from the magnetization measurements. The Ginzburg-Landau parameters, ζ(0)=17 Å, λ(0)=2400 Å, are estimated from these results.     

NO2的自增宽及N2O4和CO2外加气体压致增宽系数的激光磁共振方法测量

激光磁共振光谱方法被用来研究NO₂的v₃振转带谱线的线宽及压致增宽。通过实验测量及数据分析得到了NO₂的自增宽系数及外来气体N₂O₄和CO₂对它的压致增宽系数,γ_{NO2-NO2N2O4CO2}⁰=0.043±0.005,0.014±0.003,0.013±0.003MHz/Pa(HWHM),并由此得到了相应的碰撞截面。这些参数的获得对大气污染监测具有十分重要的意义。     

O KVV Auger emission versus resonant photoemission at the O K edge of high-Tc superconductors

Photoelectron spectroscopy results on single crystals of the superconductors Bi₂Sr₂CaCu₂O₈,Bi₂Sr₂CuO₆, Ba_0.6K_0.4BiO₃ and the semiconductor Ba_0.9K_0.1BiO₃ are reported for the photon energy region around the O K absorption threshold. The development of the O-KVV Auger structure has been carefully monitored as a function of photon energy. A non-monotonic behavior displaying a feature at a constant binding energy of about 14 eV was found for Bi₂Sr₂CaCu₂O₈ and Bi₂Sr₂CuO₆ in a narrow photon energy region of 1 eV at the main edge of the O K absorption spectrum around 530 eV. The corresponding enhancement, connected with the autoionization of O 2p states, is absent in Ba_1−xK_xBiO ₃ in contrast to Bi₂Sr₂CaCu₂O₈ and Bi₂Sr₂CuO₆. The resonant enhancement is more pronounced for Bi₂Sr₂CuO₆ as compared to Bi₂Sr₂CaCu₂O₈, which can be explained by a lower charge carrier concentration in the former case, leading to a more localized nature of intermediate O 2p states. The model parameters Cu d–d and O p–p Coulomb interactions and the charge transfer energy Δ are estimated from the experiments.