Site Preference of Se and Te in Bi_2Se_(3-x)Te_x Thin Films

The ternary topological insulators Bi₂Se_3-xTe_x have attracted a great deal of attention due to their exotic physical and chemical properties.While most of the studies focus on the properties of these ternary TIs,limited research was performed to investigate the dynamic atomic stack of its crystal structure.We prepared highquality Bi₂Se_3-xTe_x thin films on Ga As(111)B substrates using molecular beam epitaxy,characterized with Raman...     

The superconducting transition temperatures of Fe(1+x)Se(1-y), Fe(1+x)Se(1-y)Te(y) and (K/Rb/Cs)(z)Fe(2-x)Se2

In a recent contribution to this journal, it was shown that the transition temperatures of optimal high-T(C) compounds obey the algebraic relation T(C0) = k(-1)(B)/?ζ, where ? is related to the mean spacing between interacting charges in the layers, ζ is the distance between interacting electronic layers, β is a universal constant and k(B) is Boltzmann's constant. The equation was derived assuming pairing based on interlayer Coulomb interactions between physically separated charges. This theory was initially validated for 31 compounds from five different high-T(C) families (within an accuracy of ±1.37 K). Herein we report the addition of Fe(1+x)Se(1-y) and Fe(1+x)Se(1-y)Te(y) (both optimized under pressure) and A(z)Fe(2-x)Se(2) (for A = K, Rb or Cs) to the growing list of Coulomb-mediated superconducting compounds in which T(C0) is determined by the above equation. Doping in these materials is accomplished through the introduction of excess Fe and/or Se deficiency, or a combination of alkali metal and Fe vacancies. Consequently, a very small number of vacancies or interstitials can induce a superconducting state with a substantial transition temperature. The confirmation of the above equation for these Se-based Fe chalcogenides increases to six the number of superconducting families for which the transition temperature can be accurately predicted.     

Topological surface states in lead-based ternary telluride Pb(Bi(1-x)Sb(x))2Te4

We have performed angle-resolved photoemission spectroscopy on Pb(Bi(1-x)Sb(x))2Te4, which is a member of lead-based ternary tellurides and has been theoretically proposed as a candidate for a new class of three-dimensional topological insulators. In PbBi2Te4, we found a topological surface state with a hexagonally deformed Dirac-cone band dispersion, indicating that this material is a strong topological insulator with a single topological surface state at the Brillouin-zone center. Partial replacement of Bi with Sb causes a marked change in the Dirac carrier concentration, leading to the sign change of Dirac carriers from n type to p type. The Pb(Bi(1-x)Sb(x))2Te4 system with tunable Dirac carriers thus provides a new platform for investigating exotic topological phenomena.     

Theoretical study on electronic structure and thermoelectric properties of PbS_xTe_(1-x)(x = 0.25, 0.5, and 0.75) solid solution

The electronic structure and thermoelectric(TE) properties of PbS_xTe_(1-x)(x = 0.25, 0.5, and 0.75) solid solution have been studied by combining the first-principles calculations and semi-classical Boltzmann theory. The special quasirandom structure(SQS) method is used to model the solid solutions of PbS_xTe_(1-x), which can produce reasonable electronic structures with respect to experimental results. The maximum zT value can reach 1.67 for p-type PbS0.75Te0.25 and 1.30 for PbS0.5Te0.5 at 800 K, respectively. The performance of p-type PbS_xTe_(1-x) is superior to the n-type ones, mainly attributed to the higher effective mass of the carriers. The z T values for PbS_xTe_(1-x) solid solutions are higher than that of pure Pb Te and Pb S, in which the combination of low thermal conductivity and high power factor play important roles.     

Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY1-xOx （Y = S,Se, Te） semiconductors by first-principles calculations

The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-xOx （Y = S, Se, Te） ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY （Y = S, Se, Te） at octahedral sites in a semiconductor by the calculations of density of states （DOS）, leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands （IBs） in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.     

Friedel-like oscillations from interstitial iron in superconducting Fe(1+y)Te0.62Se0.38

Using polarized and unpolarized neutron scattering, we show that interstitial Fe in superconducting Fe(1+y)Te(1-x)Se(x) induces a magnetic Friedel-like oscillation that diffracts at Q⊥=(1/2 0) and involves >50 neighboring Fe sites. The interstitial >2μ(B) moment is surrounded by compensating ferromagnetic four-spin clusters that may seed double stripe ordering in Fe(1+y)Te. A semimetallic five-band model with (1/2 1/2) Fermi surface nesting and fourfold symmetric superexchange between interstitial Fe and two in-plane nearest neighbors largely accounts for the observed diffraction.     

Room-temperature ferromagnetism in a II-VI diluted magnetic semiconductor Zn(1-x)Cr(x)Te

The magnetic and magneto-optical properties of a Cr-doped II-VI semiconductor ZnTe were investigated. Magnetic circular dichroism measurements showed a strong interaction between the sp carriers and localized d spins, indicating that Zn(1-x)Cr(x)Te is a diluted magnetic semiconductor. The Curie temperature of the film with x=0.20 was estimated to be 300+/-10 K, which is the highest value ever reported for a diluted magnetic semiconductor in which sp-d interactions were confirmed. In spite of its high Curie temperature, Zn(1-x)Cr(x)Te film shows semiconducting electrical transport properties.     

Potassium doping effect on the lattice softening and electronic structure of Ba(1-x)K(x)Fe(2)As(2) probed by X-ray absorption spectroscopy

Ba(1-x)K(x)Fe(2)As(2) superconducting samples (x = 0, 0.2, 0.4, 0.5) were synthesized by the solid-state reaction method. In this contribution the doping effect of potassium on the lattice dynamics in this newly discovered Ba(1-x)K(x)Fe(2)As(2) superconductor has been investigated by extended X-ray absorption fine-structure spectroscopy. The analysis shows that with potassium doping an increased disorder in the iron layers is mainly related to the softening of the Fe-Fe bond. Information about the electronic structure of these materials has also been obtained by looking at the X-ray absorption near-edge structure spectra that point out the presence of holes in the Fe-3d/As-4p hybridized orbital of the BaFe(2)As(2)-based system.     

Using the Hg_xMg_(1-x)Te ternary compound as a room temperature photodetector: The electronic structure,charge transport,and response function of the energetic electromagnetic radiation

In the present work, firstly, a first-principles study of the structural, electronic, and electron transport properties of the Hg_xMg_(1-x)Te(HMT) ternary compound is performed using the ABINIT package and the results are compared with Cd_(0.9)Zn_(0.1) Te(CZT) as a current room-temperature photodetector. Next, the response functions of Hg_(0.6)Mg_(0.4)Te and Cd_(0.9)Zn_(0.1)Te under electromagnetic irradiation with 0.05 Me V, 0.2 MeV, 0.661 MeV and 1.33 MeV energies are simulated by using the MCNP code. According to these simulations, the Hg_(0.6)Mg_(0.4)Te ternary compound is suggested as a good semiconductor photodetector for use at room temperature.     

Electronic structure and spin–orbit coupling in ternary transition metal chalcogenides Cu2TlX2 (X = Se,Te)

Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using angle-resolved photoemission spectroscopy and ab initio calculation, we investigate the electronic structure of Cu$_{2}$Tl$X_{2}$ ($X=\text{Se, Te}$), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu$_{2}$TlSe$_{2}$ to a semimetal in Cu$_{2}$TlTe$_{2}$, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.     

Mg-Al-Ca合金中三元Laves相的稳定性和电子结构

采用基于密度泛函理论的第一性原理方法,应用VASP (Vienna Ab-initio Simulation Package) 计算软件,研究了Mg-Al-Ca合金中三元Laves相,即Ca(Mg1-x,Alx)2和Al2(Ca1-x,Mgx) (x=0, 0.25, 0.50, 0.75, 1)在不同形态结构(C14, C15和C36)下的相稳定性及电子结构。计算所得的晶格常数和实验值吻合很好,形成能和相关能的计算用来研究三元Laves相的合金化能力和稳定性,结果表明：C14-Ca(Mg0.25,Al0.75)2具有很好的合金化能力,而C15- CaAl2具有很好的结构稳定性。态密度和电荷密度的计算用来研究Mg-Al-Ca合金中三元Laves相稳定性的内在微观机制。     

Direct observation of local Mn-Mn distances in the paramagnetic compound CsMn(x)Mg(1-x)Br3

We introduce a novel method for local structure determination with a spatial resolution of the order of 0.01 ?. It can be applied to materials containing clusters of exchange-coupled magnetic atoms. We use neutron spectroscopy to probe the energies of the cluster excitations which are determined by the interatomic coupling strength J. Since for most materials J is related to the interatomic distance R through a linear relation dJ/dR=α (for dR/R?1), we can directly derive the local distance R from the observed excitation energies. This is exemplified for the mixed one-dimensional paramagnetic compound CsMn(x)Mg(1-x)Br3 (x=0.05,0.10) containing manganese dimers oriented along the hexagonal c axis. Surprisingly, the resulting Mn-Mn distances R do not vary continuously with increasing internal pressure but lock in at some discrete values.     

(75)As NMR study of antiferromagnetic fluctuations in Ba(Fe(1-x)Ru(x))(2)As(2)

The evolution of (75)As NMR parameters with composition and temperature was probed in the Ba(Fe(1-x)Ru(x))(2)As(2) system where Fe is replaced by isovalent Ru. While the Ru end member was found to be a conventional Fermi liquid, the composition (x = 0.5) corresponding to the highest T(c) (20 K) in this system shows an upturn in the (75)As [Formula: see text] below about 80 K, evidencing the presence of antiferromagnetic (AFM) fluctuations. These results are similar to those obtained in another system with isovalent substitution, BaFe(2)(As(1-x)P(x))(2) (Nakai et al 2010 Phys. Rev. Lett. 105 107003) and point to a possible role of AFM fluctuations in driving superconductivity.     

Electronic structure of charge- and spin-controlled Sr(1-(x+y))La(x+y)Ti(1-x)Cr(x)O3

We present the electronic structure of Sr(1-(x+y))La(x+y)Ti(1-x)Cr(x)O3 investigated by high-resolution photoemission spectroscopy. In the vicinity of the Fermi level, it was found that the electronic structure was composed of a Cr 3d local state with the t(2g)3 configuration and a Ti 3d itinerant state. The energy levels of these Cr and Ti 3d states are well interpreted by the difference of the charge-transfer energy of both ions. The spectral weight of the Cr 3d state is completely proportional to the spin concentration x irrespective of the carrier concentration y, indicating that the spin density can be controlled by x as desired. In contrast, the spectral weight of the Ti 3d state is not proportional to y, depending on the amount of Cr doping.     

Bi_（2－x）Fe_xTi_4O_（11）体系的拉曼光谱研究

Ｂｉ＿（２－ｘ）Ｆｅ＿ｘＴｉ＿４Ｏ＿（１１）体系的拉曼光谱研究赵明旭，孟进芳（长春教育学院物理系长春１３００６１）（河南大学物理系开封４７５００１）ＩｎｖｅｓｔｉｇａｔｉｏｎｓｏｆＲａｍａｎＳｐｃｔｒａｉｎＢｉ＿（２－ｘ）Ｆｅ＿ｘＴｉ＿４Ｏ＿（１１）...     

纳米Ce1-x(Fe0.5La0.5)xO2-δ固溶体的水热合成及光谱分析

采用水热方法合成Ce1-x(Fe0.5 La0.5)xO2-δ固溶体.利用X射线衍射技术(X-ray diffraction technique,XRD)表征样品的相结构,并对固溶体的晶胞参数进行拟合,通过紫外可见漫反射光谱(UV-Vis diffraction spectrum)及拉曼光谱(Raman spectru...     

Spin-polarized electron tunneling in bcc FeCo/MgO/FeCo(001) magnetic tunnel junctions

In combining spin- and symmetry-resolved photoemission, magnetotransport measurements and ab initio calculations we detangled the electronic states involved in the electronic transport in Fe(1-x)Co(x)(001)/MgO/Fe(1-x)Co(x)(001) magnetic tunnel junctions. Contrary to previous theoretical predictions, we observe a large reduction in TMR (from 530 to 200% at 20 K) for Co content above 25 atomic% as well as anomalies in the conductance curves. We demonstrate that these unexpected behaviors originate from a minority spin state with Δ(1) symmetry that exists below the Fermi level for high Co concentration. Using angle-resolved photoemission, this state is shown to be a two-dimensional state that occurs at both Fe(1-x)Co(x)(001) free surface, and more importantly at the interface with MgO. The combination of this interface state with the peculiar density of empty states due to chemical disorder allows us to describe in details the complex conduction behavior in this system.     

Existence, character, and origin of surface-related bands in the high temperature iron pnictide superconductor BaFe(2-x)Co(x)As2

Low energy electron diffraction (LEED) experiments, LEED simulations, and finite slab density functional calculations are combined to study the cleavage surface of Co doped BaFe(2-x)Co(x)As2 (x = 0.1,0.17). We demonstrate that the energy dependence of the LEED data can only be understood from a terminating 1/2 Ba layer accompanied by distortions of the underlying As-Fe2-As block. As a result, surface-related Fe 3d states are present in the electronic structure, which we identify in angle resolved photoemission spectroscopy (ARPES) experiments. The close proximity of the surface-related states to the bulk bands inevitably leads to broadening of the ARPES signals, which excludes the use of the BaFe(2-x)Co(x)As2 system for accurate determination of self-energies using ARPES.     

Large local disorder in superconducting K(0.8)Fe(1.6)Se2 studied by extended x-ray absorption fine structure

We have measured the local structure of superconducting K(0.8)Fe(1.6)Se(2) chalcogenide (T(c) = 31.8 K) by temperature dependent polarized extended x-ray absorption fine structure (EXAFS) at the Fe and Se K-edges. We find that the system is characterized by a large local disorder. The Fe-Se and Fe-Fe distances are found to be shorter than the distances measured by diffraction, while the corresponding mean square relative displacements reveal large Fe-site disorder and relatively large c-axis disorder. The local force constant for the Fe-Se bondlength (k ~ 5.8 eV ?(-2)) is similar to the one found in the binary FeSe superconductor, however, the Fe-Fe bondlength appears to be flexible (k ~ 2.1 eV ?(-2)) in comparison to the binary FeSe (k ~ 3.5 eV ?(-2)), an indication of partly relaxed Fe-Fe networks in K(0.8)Fe(1.6)Se(2). The results suggest a glassy nature for the title system, with the superconductivity being similar to that in the granular materials.     

Doping dependent evolution of magnetism and superconductivity in Eu(1-x)K(x)Fe2As2 (x = 0-1) and temperature dependence of the lower critical field H(c1)

We have synthesized polycrystalline samples of Eu(1-x)K(x)Fe2As2 (x = 0-1) and carried out systematic characterization using x-ray diffraction, ac and dc magnetic susceptibility, and electrical resistivity measurements. A clear signature of the coexistence of a superconducting transition (T(c) = 5.5 K) with spin density wave (SDW) ordering is observed in our underdoped sample with x = 0.15. The SDW transition disappears completely for the x = 0.3 sample and superconductivity arises below 20 K. The superconducting transition temperature Tc increases with increase in the K content and a maximum Tc = 33 K is reached for x = 0.5, beyond which it decreases again. The doping dependent Tx phase diagram is extracted from the magnetic and electrical transport data. It is found that magnetic ordering of Eu moments coexists with the superconductivity up to x = 0.6. The isothermal magnetization data taken at 2 K for the doped samples suggest the 2+ valence state of the Eu ions. We also present the temperature dependence of the lower critical field H(c1) of the superconducting polycrystalline samples. The values of H(c1)(0) obtained for x = 0.3, 0.5, and 0.7 after taking the demagnetization factor into account are 202, 330, and 212 Oe, respectively. The London penetration depth λ(T) calculated from the lower critical field does not show exponential dependence at low temperature, as would be expected for a fully gapped clean s-wave superconductor. In contrast, it shows a T2 power law feature up to T = 0.3Tc, as observed in Ba(1-x)K(x)Fe2As2 and BaFe(2-x)Co(x)As2.