First-principles calculation of the structural,electronic, elastic,and optical properties of sulfur-doping ε-GaSe crystal

The structural,electronic,mechanical properties,and frequency-dependent refractive indexes of GaSe_(1-x)S_x(x=0,0.25,and 1) are studied by using the first-principles pseudopotential method within density functional theory.The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe_(1-x)S_x(x=0,0.25,and 1).Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C_(11) and C_(66).Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of e-GaSe with S.The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S_(Se),rather than interlayer force,is a key factor influencing the electronic exciton energy of the layer semiconductor.The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.     

Electrical Transport Properties of Type-Ⅷ Sn-Based Single-Crystalline Clathrates(Eu/Ba)_8Ga_(16)Sn_(30) Prepared by Ga Flux Method

Single-crystalline samples of Eu/Ba-filled Sn-based type-Ⅷ clathrate are prepared by the Ga flux method with different stoichiometric ratios. The electrical transport properties of the samples are optimized by Eu doping.Results indicate that Eu atoms tend to replace Ba atoms. With the increase of the Eu initial content,the carrier density increases and the carrier mobility decreases, which leads to an increase of the Seebeck coefficient. By contrast, the electrical conductivity decreases. Finally, the sample with Eu initial content of x = 0.75 behaves with excellent electrical properties, which shows a maximal power factor of 1.51 mW·m~(-1)K~(-2) at 480 K, and the highest ZT achieved is 0.87 near the temperature of 483 K.     

Structural stabilities and electrical properties of Ba_8Ga_(16-x)Cu_xSn_(30) single crystals under high temperatures

Single crystalline samples of type-I and type-VIII Ba_8Ga_(16-x)Cu_xSn_(30)(x = 0,1) clathrates are prepared by the Snflux method.Effects of Cu-doping on stability and electrical properties of Ba8Ga16Sn30 single crystal are explored by first-principle and experiment.All samples are heated to different high temperatures and maintained at these temperatures for 120 min and then cooled to room temperature to explore their structural stabilities.Results from DTA and powder xray diffraction analysis indicate that type-I Ba_8Ga_(16)Sn_(30) structure is transformed into type-VIII phase after the sample has been heated to 185℃.Type-VIII BGS is stable during heating and cooling,but type-VIII Ba_8Ga_(15)CuSn_(30) decomposes into Sn and Ba(Ga/Sn)_4 during cooling.Meanwhile,the electrical properties of type-I samples are measured,their electrical conductivities are enhanced,and the Seebeck efficient is reduced with Cu substitution.The type-I samples after phase transformations show the electrical characteristics of type-VIII samples.     

Ab-Initio Study of Electronic Structure and Magnetic Properties of Pipz-H2 [MnF4（HF2）]

The full-potential linearized augmented plane wave method was applied to study the electronic and the magnetic properties of the compound pipz-H2[MnF4(HF2)](pipz=piperazine). The band structure, the total density of states, the partial density of states and the electron density were calculated to explain the electronic and the magnetic properties of pipz-H2[MnF4(HF2)] in the ferromagnetic state. It is found that the magnetic moment of the molecule mainly comes from the Mn atoms with partial contribution from the F atoms. The symmetrical σ/σ bonds via H atoms along Mn-F-H-F-Mn chains and the weak direct-exchange interaction between F(2), F(3) and Mn atoms have effect on the electronic structure and the magnetism of pipz-H2 [MnF4(HF2)].     

Structural,M?ssbauer spectroscopy,magnetic properties,and thermal measurements of Y(3-x)Dy_x Fe_5O_(12)

Yttrium iron garnet powder samples((3-x)Dy_x Fe_5O_(12)), where part of yttrium ions are substituted by dysprosium ions with different concentrations are prepared by the solid state reaction method. The properties of the prepared samples are examined by different methods such as x-ray diffraction(XRD), Mssbauer spectroscopy, macroscopic magnetization measurements, and thermal measurements. The XRD measurements show that all the samples reveal the presence of a single garnet phase with a BCC structure. Room temperature Mssbauer spectra indicate that iron ions occupy three magnetic sites, i.e., two octahedral sites and one tetrahedral site. The saturation magnetization and the initial magnetic susceptibility decrease with the increase of Dy~(3+) substitution. The Curie temperature obtained from the thermal measurements seems to be independent of Dy~(3+) substitution.     

Complex alloying effect on thermoelectric transport properties of Cu_2Ge(Se_(1-x)Te_x)_3

To enhance the thermoelectric performance of Cu_2GeSe_3, a series of Te-alloyed samples Cu_2Ge(Se_(1-x)Te_x)_3 are synthesized and investigated in this work. It is found that the lattice thermal conductivity is reduced drastically for x = 0.1 sample, which may be attributed to the point defects introduced by alloying. However, for samples with x ≥ 0.2, the lattice thermal conductivity increases with increasing x, which is related to a less distorted structure. The structure evolution,together with the change in carrier concentration, also leads to a systemically change in electrical properties. Finally, a z T of 0.55@750 K is obtained for the sample with x = 0.3, about 62% higher than that for the pristine sample.     

Enhanced dielectric and optical properties of nanoscale barium hexaferrites for optoelectronics and high frequency application

M-type barium hexaferrites with chemical composition Ba_(1-x)Dy_xFe_(12-y)Cr_yO_(19)(x = 0.0, 0.1, 0.2, and y =0.0, 0.4, 0.5) were synthesized via sol–gel auto-combustion method. The samples were pre-sintered at 400℃ for 3 h and sintered at 950℃ for 5 h. The changes in the structural, dielectric, and optical properties were studied after the substitution of Dy~(3+) and Cr~(3+) ions. X-ray diffraction(XRD) analysis confirms the formation of single phase hexaferrites with the absence of secondary phase. FTIR analysis gives an idea of the formation of hexaferrites with the appearance of two peaks at 438 cm~(-1) and 589 cm~(-1). The field emission scanning electron micrographs(FESEM) show a combination of crystallites with large shapes close to hexagonal platelet-like shape and others with rice or rod-like shapes, whereas EDX and elemental analysis confirm the stoichiometry of prepared samples. The calculated band gap from UV-vis NIR spectroscopy spectra was found to decreases with increase in Dy~(3+)–Cr~(3+)substitution. The dielectric properties were explained on the basis of Maxwell–Wagner model. Enhancement of dielectric constant at higher frequencies was observed in all the samples. Low dielectric loss is also observed in all the samples and Cole–Cole plot shows that grain boundary resistance(Rgb) contribute most to the dielectric properties. The prepared samples exhibit properties that could be useful for optoelectronics and high frequency application.     

Unusual Normal and Superconducting State Properties Observed in Hydrothermal Fe_(1-δ)Se Flakes

The electronic and superconducting properties of Fe_(1-δ)Se single-crystal flakes grown hydrothermally are studied by the transport measurements under zero and high magnetic fields up to 38.5 T. The results contrast sharply with those previously reported for nematically ordered Fe Se by chemical-vapor-transport(CVT) growth. No signature of the electronic nematicity, but an evident metal-to-nonmetal crossover with increasing temperature,is detected in the normal state of the present hydrothermal samples. Interestingly, a higher superconducting critical temperature T_c of 13.2 K is observed compared to a suppressed T_c of 9 K in the presence of the nematicity in the CVT Fe Se. Moreover, the upper critical field in the zero-temperature limit is found to be isotropic with respect to the field direction and to reach a higher value of ~42 T, which breaks the Pauli limit by a factor of 1.8.     

Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

The diamond nanothread(DNT), a new one-dimensional(1 D) full carbon sp3 structure that has been successfully synthesized recently, has attracted widespread attention in the carbon community. By using the first-principles calculation method of density functional theory(DFT), we have studied the effects of 3 d transition metal(TM) atomic doping on the electronic and magnetic properties of DNT. The results show that the spin-polarized semiconductor characteristics are achieved by doping Sc, V, Cr, Mn, and Co atoms in the DNT system. The magnetic moment ranges from 1.00 μB to 3.00 μB and the band gap value is from 0.35 e V to 2.54 e V. The Fe-doped DNT system exhibits spin-metallic state with a magnetic moment of 2.58 μB, while the Ti and Ni-doped DNT systems are nonmagnetic semiconductors. These results indicate that the 3 d TM atoms doping can modulate the electronic and magnetic properties of 1 D-DNT effectively, and the TM-doped DNT systems have potential applications in the fields of electronics, optoelectronics, and spintronics.     

First Principles Study on Electronic Structure of PbFe0.5Nb0.5O3

The full potential linearized augmented plane wave (FLAPW) method is used to study the crystal structure and electronic structure properties of PbFeo.5 Nbo.5O3 (PFN). The optimized crystal structure, density of states, band structure and electron density distribution have been obtained to understand the ferroelectric behaviour of PFN.The analysis result of the density of states shows there is an obvious change of Nbd states in the paraelectric-to-ferroelectric phase transition. The polarization result shows that the contribution to ferroelectricity of Nb atoms is larger than that of Fe atoms. In ferroelectric phase there is a hybridization of Fed-Op and Nbd-Opin ferroelectric PFN. This is consistent with the result of the electronic band structure. This hybridization is responsible for the tendency to its ferroelectricity.     

Structural modulation and physical properties of cobalt-doped layered La_2M_5As_3O_2(M=Cu,Ni) compounds

We investigate the structural variation and physical properties of layered La_2M_5As_3O_2(M=Cu,Ni) compound upon Co doping. It is found that the substitution of Co ion just induces the monotonous change of lattice constants without observing the anomalous kink in superconducting La_2(Cu~(1-x)Nix)_5 As_3O_2 solid-solutions. Meanwhile, this doping barely changes As–As bond length in [M_5As_3]~(2-) subunit(±2%), being significantly smaller than 7% shrinkage of that in La_2(Cu~(1-x)Nix)_5 As_3 O_2. Therefore, the doping dependence of crystal structure exhibits similar trend with Ba~(1-x)K_xFe_2 As_2 without the interference of As1–As 2 bonding, implying that the Co substitution for Cu/Ni is hole-doped. In terms of physical property, La2(Cu1-xCox)~5As_3O_2 turns into itinerant ferromagnetic metal, while La2(Ni1-x Cox)5 As3 O2 shows paramagnetism and suppressed structural phase transition upon Co-doping. The distinct structural variation and absence of superconductivity provide important clues to understand the effect of As–As bond in [M_5 As_3]~(2-) subunit.     

层数变化对堆叠生长的MoS_(2(1-x))Se_(2x)电子结构的影响

二维过渡金属硫化物因其独特的光电特性在多功能光电器件方面具有广泛的应用前景.为了进一步拓展其在微纳光电子器件方面的应用范围,并提高器件性能,人们开展了通过合金手段改变端组分材料配比实现对二维半导体材料带隙调控的带隙工程以及调控生长条件改变材料形貌和结构的缺陷工程研究.本文利用光学、原子力和扫描电子显微镜等设备以及拉曼和光致发光光谱等手段对由化学气相沉积法生长出来的堆叠状MoS_(2(1-x))Se_(2x)合金的性质进行了研究.不同于大多数单层或少层MoS_(2(1-x))Se_(2x)合金的情况,堆叠生长的阶梯状MoS_(2(1-x))Se_(2x)合金材料在厚度从2.2 nm (约3层)一直增加到5.6 nm (约7层)时都显出了较强的发光特性,甚至在100 nm厚时,样品的发光谱线仍具有两个发光峰.两个激子发光峰分别来源于自旋轨道耦合造成的价带劈裂.随着厚度的增加,两个峰都逐渐红移,显示了合金掺杂时的能带弯曲效应.拉曼光谱给出了类MoS_2和类MoSe_2两套振动模.随着厚度的增加,拉曼峰位几乎不移动,但面内的两个振动模E_(2g(Mo-Se))和E_(2g(Mo-s))逐渐显现并增强.显然缺陷和应力是影响堆叠生长MoS_(2(1-x))Se_(2x)合金样品电子结构的主要因素,这为特殊功能器件的制备和可控缺陷工程的研究提供了有益的参考.     

Observation of giant magnetocaloric effect under low magnetic fields in EuTi_(1-x)Co_xO_3

The magnetic properties and magnetocaloric effect(MCE) in EuTi_(1-x)Co_xO_3(x = 0, 0.025, 0.05, 0.075, 0.1) compounds have been investigated. When the Ti~(4+) ions were substituted by Co2+ions, the delicate balance was changed between antiferromagnetic(AFM) and ferromagnetic(FM) phases in the EuTiO_3 compound. In EuTi_(1-x)Co_xO_3 system, a giant reversible MCE and large refrigerant capacity(RC) were observed without hysteresis. The values of -?S_M~(max) were evaluated to be around 10 J·kg~(-1)·K~(-1) for EuTi_(0.95)Co_(0.05)O_3 under a magnetic field change of 10 kOe. The giant reversible MCE and large RC suggests that EuTi_(1-x)Co_xO_3 series could be considered as good candidate materials for low-temperature and low-field magnetic refrigerant.     

Niobium based tetragonal tungsten bronzes as potential anodes for solid oxide fuel cells: synthesis and electrical characterisation

In this paper we report studies on a range of niobate based tungsten bronzes, with a view to analysing their potential as anode materials in SOFCs. Six systems were studied, (Sr_1−xBa_x)_0.6Ti_0.2Nb_0.8O₃, Sr_0.6−xLa_xTi_0.2+xNb_0.8−xO₃, (Sr_0.4−xBa_x)Na_0.2NbO₃, (Ba_1−xCa_x)_0.6Ti_0.2Nb_0.8O₃, Ba_0.5−xA_xNbO₃ (A=Ca, Sr), and Ba_0.3NbO_2.8, and the electrical conductivities were examined over a range of oxygen partial pressures (10⁻²⁰–1 bar). All the systems showed good conductivity in low oxygen partial pressures, with values as high as 8 S cm⁻¹ at 930°C (P(O₂)=10⁻²⁰ bar). As the oxygen partial pressure was raised the conductivity dropped showing in most cases an approximate [P(O₂)]^−1/4 dependence and good re-oxidation kinetics. Of all the samples studied the (Sr_1−xBa_x)_0.6Ti_0.2Nb_0.8O₃ and (Ba_1−xCa_x)_0.6Ti_0.2Nb_0.8O₃ systems appear most promising for potential use as anode materials in SOFCs.     

(Fe1-xCox)3BO5纳米棒磁性的研究

本文采用高温有机溶剂法制备了(Fe_1-xCo_x)₃BO₅纳米棒, 通过控制反应物中乙酰丙酮钴的含量合成了不同Co含量的(Fe_1-xCo_x)₃BO₅. 利用高分辨透射电子显微镜(HRTEM)、超导量子干涉磁强计(SQUID)对其形貌和磁性能进行了表征. 高分辨透射电子显微镜结果表明制备出的纳米(Fe_1-xCo_x)₃BO₅为多晶棒状, 且具有多折孪晶结构; 磁性测量的结果表明,(Fe_1-xCo_x)₃BO₅纳米棒在室温下表现出铁磁性, 随着Co含量的增加, 纳米棒的铁磁性逐渐增加, 该纳米棒有望用来研究生物大分子的机械性能.     

Magnetic and Magneto-optical properties of Heusler alloys of the type Ni3-xMnxSn

The crystallographic, magnetic and magneto-optical properties of Heusler compounds of the type Ni_3-xMn_xSn were investigated. The thermal expansion behaviour of a limited number of these compounds was also studied. The cubic L2₁ structure was found to exist in the range 0.6 x 2.2. With increasing x the saturation moment first increases, then decreases again. The main peak in the Kerr rotation spectra measured in the energy range 0.5-4.5 eV shows a similar trend. The Curie temperature and the lattice constant increase with x, both quantities showing a discontinuity near x = 1. All these features are discussed in terms of relative site occupancies of the Mn atoms at the tetrahedral and octahedral sites in the L2₁ structure.     

Raman phonon anomalies in Sr(Fe1-xCox)2As2

Phonon anomalies have been reported in iron-pnictide superconductors indicating a diverse interplay between different orders in the materials.Here,we report Raman scattering measurements on Sr(Fe_1-xCo_x)₂As₂(x=0 and x=0.04)single crystals in the B;symmetry with respect to a 1 Fe unit cell.Upon cooling,we observe a larger split(13 cm;)of Eg Raman phonon modes pertaining to in-plane Fe and As displacements as the crystals undergo the tetragonal-toorthorhombic structural phase transition,although a considerable split(9 cm;)has been reported in BaFe_1-xCo_x)₂As₂.Furthermore,the splitting of E;phonon modes is strongly reduced upon doping.We perform an order-parameter analysis revealing a similar doping dependence of E;phonon splitting as reported in other compounds of the 122 family,indicating these phonon anomalies widely exist in 122 iron-based superconductors and might share the same mechanisms.     

Mn(SiO2)3(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质及磁性

基于密度泛函理论中的广义梯度近似系统研究M_n(SiO₂)₃(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质和磁学性质.结果表明:Fe,Co原子相对于Ni原子更易于在(SiO₂)₃团簇上聚集;通过分析团簇的分裂途径及其产物,发现稳定性较好的氧化硅是一种很好的用于负载过渡金属"岛膜"的载体材料;M_n(SiO₂)₃团簇的能隙恰好位于近红外光谱范围内.通过磁性分析发现,该复合团簇的磁矩主要局域在过渡金属原子周围,而且,Fe₂(SiO₂)₃和Co₃(SiO₂)₃具有相对较大的磁矩,这主要源于过渡金属原子的d轨道间相互耦合.能隙和磁性两方面性质进一步肯定了二氧化硅磁性复合材料在医学界被用作光动力靶向治疗的可观前景.     

Invar effects of laves phase untermetallic compounds

The magnetovolume effects in Laves phase compounds such as AFe₂ and ACo₂ are received. In particular, Invar like behaviour which is found in (Zr_1-xNb_x)Fe₂ and Zr(Fe_1-xCo_x)₂ systems is reported. Comparing the present results with the classical Invar such as Fe-Ni and Fe-Pt alloys, it is proposed that so-called Invar anomalies should be classified into two type, i.e. the giant spontaneous volume magnetostriction, which is the essential characteristic of the Invar effect and the other anomalies which are observed in Fe-Ni and Zr(Fe_1-xCo_x)₂ systems but not in Fe-Pt and (Zr_1-xNb_x)Fe₂ systems.