The band structures of BSb and B<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Ga<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>Sb alloys

The band structures of BSb and B _x Ga_1−x Sb alloys are studied using first-principles calculations in the generalized gradient approximation. By SQS-8 supercells to model a random alloy, the direct transition energy-gap (Γ _15v−Γ _1c) bowing of 3.0 eV is obtained for B _x Ga_1−x Sb alloys in x = 0–50%, in x = 0–11% the energy-gap is the band-gap and increases by 7 meV/%B with boron composition increasing; by SQS-16 supercells the bowing parameter is about 1.9 eV in x = 0–12.5%. The formation enthalpies of mixing, ΔH, are calculated for B _x Ga_1−x As and B _x Ga_1−x Sb alloys. A comparison of enthalpies indicates that B _x Ga_1−x Sb films with boron composition of 7% may be possible. Supported by the National Natural Science Foundation of China (Grant No. 10774031) and the Guangdong Provincial Natural Science Foundation (Grant No. 07001790)     

A convenient band-gap interpolation technique and an improved band line-up model for InGaAlAs on InP

The band-gap energy and the band line-up of InGaAlAs quaternary compound material on InP are essential information for the theoretical study of physical properties and the design of optoelectronics devices operating in the long-wavelength communication window. The band-gap interpolation of In_1−x−y Ga _x Al _y As on InP is known to be a challenging task due to the observed discrepancy of experimental results arising from the bowing effect. Besides, the band line-up results of In_1−x−y Ga _x Al _y As on InP based on previously reported models have limited success by far. In this work, we propose an interpolation solution using the single-variable surface bowing estimation interpolation method for the fitting of experimentally measured In_1−x−y Ga _x Al _y As band-gap data with various degree of bowing using the same set of input parameters. The suggested solution provides an easier and more physically interpretable way to determine not only lattice matched, but also strained band-gap energy of In_1−x−y Ga _x Al _y As on InP based on the experimental results. Interpolated results from this convenient method show a more favourable match to multiple independent experiment data sets measured under different temperature conditions as compared to those obtained from the commonly used weighted-sum approach. On top of that, extended framework of the model-solid theory for the band line-up of In_1−x−y Ga _x Al _y As/InP heterostructure is proposed. Our model-solid theory band line-up result using the proposed extended framework has shown an improved accuracy over those without the extension. In contrast to some previously reported works, it is worth noting that the band line-up result based on our proposed extended model-solid theory has also shown to be more accurate than those given by Harrison’s model.     

Effects of In and Mg doping on properties of ZnO nanoparticles by flame spray synthesis

The Mg- and In-doped zinc oxide (Mg _x Zn_1−x O, In _y Zn_1−y O) nanoparticles were successfully prepared by flame spray synthesis method. According to the results obtained from X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and UV–Vis absorption spectra, it was concluded that the Mg or In doping induced the lattice constants to change to some extent; the band gap of Mg _x Zn_1−x O also increased with respect to the decreasing band gap of In _y Zn_1−y O. Moreover, the strong UV emission and weak visible emission were investigated by photoluminescence spectra, while the mechanisms of Mg or In doping on PL spectra have been discussed in detail.     

Theoretical prediction of structural, electronic and optical properties of quaternary alloy Zn1-xBexSySe1-y

Within density functional theory based on the full potential-linearized augmented plane wave method, we carry out the first-principles calculation of the structural, electronic, and optical properties of the zinc blende quaternary alloy Zn_1-xBe_xS_ySe_1-y. The Perdew-Burke-Ernzerhof generalized gradient approximation based on the optimization of total energy and the Engel-Vosko generalized gradient approximation based on the optimization of the corresponding potential are used. Our investigation on the effect of the composition on lattice constants, bulk modulus, band gap, optical dielectric constant, and refractive index shows a non-linear dependence. The energy gap E_g(x, y) has been determined over the entire compositions x and y. In addition, the energy band gap of the technologically important quaternary alloy Zn_1-xBe_xS_ySe_1-y in conditions of being lattice matched to ZnS substrate has been investigated. It is noteworthy that the present work is the first theoretical study of the quaternary alloy of interest.     

<Superscript>1</Superscript>H Spin–Lattice Relaxation Study of Dynamical Inequivalence of Methyl Groups in Solid 1,2-<Emphasis Type="Italic">O</Emphasis>-(1-Ethylpropylidene)-α-<Emphasis Type="SmallCaps">d</Emphasis>-Glucofuranose

We investigated the dynamics of methyl groups in organic polycrystalline 1,2-O-(1-ethylpropylidene)-α-d-glucofuranose by the proton spin–lattice relaxation method. The temperature and nuclear magnetic resonance Larmor frequency dependence of relaxation time is presented and interpreted in terms of simple possible dynamical model for the reorientation of methyl groups: the random hopping for methyl groups, which are in a, b, and c sites in the crystal. The energy E _a of 13.5 kJ mol⁻¹ for the a-type methyl groups is typical for methyl groups in ethyl groups. In contrast, the b- and c-methyl groups characterized by the lower E _a values of 9.5 and 6.5 kJ mol⁻¹ are located in the crystal structure where the intermolecular interactions significantly influence the potential, leading to a decrease in the total energy.     

Comparative analysis of the effect of La and Co on the superconductivity and energyband spectrum of YBa2Cu3Oy for different oxygen contents

Temperature dependences of the resistivity and Seebeck coefficient of Y(Ba_1−x La_x)₂Cu₃O_y and YBa₂Cu_3−x Co_xO_y samples (x=0–0.25) have been measured under maximum sample saturation with oxygen, as well as following their anneal in an oxygen-deficient atmosphere. The T _c (x) dependences for as-prepared samples were found to pass through a maximum at x=0.05, which persists after annealing for Y(Ba_1−xLa_x)₂Cu₃O_y and disappears for YBa₂Cu_3−x Co_xO_y. A phenomenological model of the band spectrum in normal phase has been used to determine the parameters of the conduction band and of the carrier system, and to analyze their variation with the dopant type and content, as well as with annealing. Despite the differences observed in the T _c (x) dependence, the critical temperatures for all the sample series studied were found to correlate with the conduction-band effective width. The mechanism of the effect of impurities on the band-structure parameters and the reasons for the different influence of annealing on the properties of Y(Ba_1−x La_x)₂Cu₃O_y and YBa₂Cu_3−x Co_xO_y are discussed. Fiz. Tverd. Tela (St. Petersburg) 41, 389–394 (March 1997)     

Ternary alloys CdyZn1 ? yO and MgxZn1 ? xO as materials for optoelectronics

Thin films of Cd _y Zn_{1 − y} O and Mg _x Zn_{1 − x} O (y = 0−0.35, x = 0−0.45) ternary alloys have been grown by pulsed laser deposition onto sapphire substrates. The record solubility limits of Cd (y = 0.3) and Mg (x = 0.35) have been achieved in hexagonal zinc oxide. The mismatch of the lattice parameters a of Cd_0.2Zn_0.8O and Mg_0.35Zn_0.65O does not exceed 1%; in this case, the band gap discontinuity is 1.3 eV. The surface roughness of the films does not exceed 2.5 nm at x = 0−0.27 and y = 0−0.20.     

Metastability and Low Lying Spectra¶in Reversible Markov Chains

We study a large class of reversible Markov chains with discrete state space and transition matrix P _N . We define the notion of a set of metastable points as a subset of the state space Γ _N such that (i) this set is reached from any point x∈Γ _N without return to x with probability at least b _N , while (ii) for any two points x, y in the metastable set, the probability T ^{− 1} _{x , y} to reach y from x without return to x is smaller than a _{N − 1}< b _N . Under some additional non-degeneracy assumption, we show that in such a situation: (i) To each metastable point corresponds a metastable state, whose mean exit time can be computed precisely. (ii) To each metastable point corresponds one simple eigenvalue of 1 −P _N which is essentially equal to the inverse mean exit time from this state. Moreover, these results imply very sharp uniform control of the deviation of the probability distribution of metastable exit times from the exponential distribution. Received: 1 August 2000 / Accepted: 19 November 2001     

Analysis of thermoelectric power of some insulating high-T c superconductors using extended hubbard model

The thermoelectric power (TEP) for a one-dimensional lattice has been studied using the extended Hubbard model in the limitU ≠ ∞, whereU is the on-site Coulomb interaction. A new expression for TEP has been derived in this study. Our study shows that if theV-dependent term in the extended Hubbard model Hamiltonian is considered as attractive, the new expression for TEP could successfully reproduce the TEP results of high-T _c hole-doped insulating systems of Tl₂Ba₂Ca_1−x Y _x Cu₂O_8+y (Tl-2212) and Bi₂Sr₂Ca_−x Y _x Cu₂O_8+y (Bi-2212).     

Phase transition of the doubly disordered Ba1−x Sn x Cl1+y F1−y solid solution at high temperature

The Ba_1−x Sn _x Cl_1+y F_1−y solid solution has the BaClF structure, with full disorder of the cations and partial disorder of the anions. It can be prepared either by the wet method or the dry method. Most samples prepared by the aqueous route give a tin(II) single line at ca. 4.1 mm/s characteristic of the Sn²⁺ stannous ion, and therefore of ionic bonding. In some rare cases, a very weak quadrupole doublet indicates the presence of a small amount of covalently bonded tin(II). The solid solution prepared by the dry method has different unit-cell parameters, and it contains a larger amount of covalently bonded tin, except at very low x values or highly positive y values, and the Sn²⁺ recoil-free fraction is much smaller. In the present work, a study of the phase transition that takes place when precipitated Ba_1−x Sn _x Cl_1+y F_1−y is heated has been undertaken. A dramatic increase of the amount of covalently bonded tin(II) occurred on heating.     

The superconducting properties of YBa2(Cu1−xMx)3O7 for M=Zn and Ni

Transverse and zero-field μSR measurements were made on YBa₂(Cu_1−xNi_x)₃O_7−y withx=0.1 and 0.2, and YBa₂(Cu_1−x Zn _x )₃O_7−y withx=0.03, 0.06, 0.1, and 0.16, wherey≈0.1. Since doping may lead to magnetic ordering this was searched for with both zero and transverse field μSR, but no evidence was found over the temperature range studied: 10–100 K. However, depolarization rates as functions of temperature were obtained, and the low temperature values of these are σ=3.2 μs⁻¹.1.6μs⁻¹, and 1 μs⁻¹ forx=0.01, and 0.2 Ni, respectively, and σ=0.8 μs⁻¹, 0.75 μs⁻¹, 0.65 μs⁻¹, and 0.4 μs⁻¹ forx=0.03, 0.06, 0.1, and 0.16 Zn, respectively. Estimates for the effect of decreasing electron concentration for Zn are made, but these alone do not account for the drop in σ. Estimates for the effect of scattering on λ and hence σ are made. The reduction in σ for Ni dopant is in surprisingly good agreement with these estimates. For Zn the order of magnitude is correct, but the relative lack of further change in σ after the effect of the first 0.03 addition seems to imply a saturation of the effect of scattering.     

Lpe growth method possibilities in A3B5 semiconductors preparation

Pre-diffusion limited technique of liquid phase epitaxy is used for preparation of quaternary solid solution Ga _x In_1−x As _y P_1−y and binary InP. Surface morphology of the layers prepared at this condition has been compared with those prepared by conventional LPE. Quaternary strained layers with composition near to Ga_0.21In_0.79As_0.75P_0.25 were grown with perpendicular lattice mismatch up to 1.6% in compression, on the InP substrates of (100) orientation. The used epitaxial technique has been modified for perspective attempt to heal the growth interfaces. Modification was tested by InP growth. Presented at the 6th Joint Seminar “Development of Materials Science in Research and Education”, Karlštejn, Czech Republic, 17–19 September 1996.     

Relation between T c and the defect structure of neodymium cerium cuprite Nd2−x CexCuO4−y

Neutron powder diffraction has been used to study the defect structure of neodymium cerium cuprite Nd_2−x Ce_xCuO_4±y (x=0.15). It has been shown that in addition to oxygen vacancies, O2 sites in superconducting samples may also contain a small quantity of implanted oxygen atoms positioned between copper ions and neodymium/cerium, which control the electrical charge in the Cu-O planes. The oxygen distribution among crystal lattice sites in Nd_2−x Ce_xCuO_4±y (x=0.15) as determined, the average charge of the copper ions was calculated by the method of valence sums, and a correlation was established between the charge of the copper-oxygen plane and T _c. Fiz. Tverd. Tela (St. Petersburg) 40, 177–183 (February 1998)     

A tunable green alkaline-earth silicon-oxynitride solid solution (Ca1? x Sr x )Si2O2N2:Eu2+ and its application in LED

A series of (Ca_1−x−y Sr _x )Si₂O₂N₂:yEu²⁺ (x=0.0–0.97, y=0.03) phosphors were synthesized by high-temperature solid-state reaction. The XRD patterns confirm the formation of a solid solution of (Ca_1−x−y Sr _x )Si₂O₂N₂:yEu²⁺. An intense tunable green light is observed with the increasing ratio of Sr/Ca. With an increase in x, the excitation and emission spectra show a redshift and blueshift, respectively, due to large centroid shift and small Stokes shift. The temperature dependent luminescence is also investigated in the temperature range of 77–450 K. The Huang–Rhys factor and the thermal-quenching temperature are determined. Intense green LEDs were successfully fabricated based on the (Ca_1−x−y Sr _x )Si₂O₂N₂:yEu²⁺ phosphor and near-ultraviolet (∼395 nm) GaN/blue (460 nm) InGaN chips. All the results indicate that the solid solution (Ca_1−x−y Sr _x )Si₂O₂N₂:yEu²⁺ is a promising phosphor applicable to near-UV and blue LEDs for solid-state lighting.     

Generalized holographic and Ricci dark energy models

In this paper, we consider generalized holographic and Ricci dark energy models where the energy densities are given as ρ _R =3c ² M _pl² Rf(H ²/R) and ρ _h =3c ² M _pl² H ² g(R/H ²), respectively; here f(x), g(y) are positive defined functions of the dimensionless variables H ²/R or R/H ². It is interesting that holographic and Ricci dark energy densities are recovered or recovered interchangeably when the function f(x)=g(y)≡1 or f(x)=Id and g(y)=Id are taken, respectively (for example f(x),g(x)=1−ε(1−x), ε=0or1, respectively). Also, when f(x)≡xg(1/x) is taken, the Ricci and holographic dark energy models are equivalent to a generalized one. When the simple forms f(x)=1−ε(1−x) and g(y)=1−η(1−y) are taken as examples, by using current cosmic observational data, generalized dark energy models are considered. As expected, in these cases, the results show that they are equivalent (ε=1−η=1.312), and Ricci-like dark energy is more favored relative to the holographic one where the Hubble horizon was taken as an IR cut-off. And the suggested combination of holographic and Ricci dark energy components would be 1.312R−0.312H ², which is 2.312H²+1.312[(H)\dot]2.312H^{2}+1.312\dot{H} in terms of H ² and [(H)\dot]\dot{H} .     

Super-Diffusivity in a Shear Flow Model¶from Perpetual Homogenization

This paper is concerned with the asymptotic behavior solutions of stochastic differential equations dy _t =dω _t −∇Γ(y _t ) dt, y ₀=0 and d=2. Γ is a 2 &\times; 2 skew-symmetric matrix associated to a shear flow characterized by an infinite number of spatial scales Γ₁₂=−Γ₂₁=h(x ₁), with h(x ₁)=∑ _{n =0} ^∞γ _n h ⁿ (x ₁/R _n ), where h ⁿ are smooth functions of period 1, h ⁿ (0)=0, γ _n and R _n grow exponentially fast with n. We can show that y ^t has an anomalous fast behavior (?[|y ^t |²]∼t ^1+ν with ν > 0) and obtain quantitative estimates on the anomaly using and developing the tools of homogenization. Received: 1 June 2001 / Accepted: 11 January 2002     

Giant population inversion of hot electrons in GaAs/AlAs type heterostructures with quantum wells

The heating of electrons in an Al_xGa_1−x As/GaAs (x>0.42) heterostructure in a lateral (directed along the heterointerfaces) electric field is studied. Population inversion on the size-quantization subbands of the Γ valley of GaAs and a giant population inversion between the X-valley states of Al_xGa_1−x As and Γ-valley states of GaAs are predicted. The possibility of using these inversions for achieving stimulated IR emission is discussed. Pis’ma Zh. éksp. Teor. Fiz. 68, No. 1, 73–77 (10 July 1998)     

Overall values of conventional discrepancy indices for crystals with heavy atoms. Part II. Results for monoclinic and orthorhombic crystals when the heavy-atom part alone constitutes the model

Theoretical expressions of 〈y _N〉, 〈|y _N − σ₁ y _P ^c |〉 and 〈|y _N ² −σ ₁ ² (y _P ^c )²|〉 (wherey _N andy _P ^c are the normalized structure amplitudes of the structure and the model respectively) are derived in terms of the heavy atom contributionσ ₁ ² for monoclinic and orthorhombic crystals containing a few (i.e., 1 or 2) heavy atoms of the same kind per asymmetric unit by taking the heavy atom part alone as the model. Results are obtained for both the related and unrelated cases. The local values of 〈y _N〉 and 〈|y _N ⁿ − σ ₁ ⁿ (y _P ^c ) ⁿ |〉, (n=1, 2) calculated from these expressions can be used to calculate the overall values of the conventionalR-indicesR(F) andR(I) for the related and unrelated cases. These overall values could be used to check the correctness of heavy atoms located in the structure. Contribution No. 550     

Phase diagrams of (d x 2−y 2+id xy) superconductors on a square lattice

A model of strongly coupled electrons on a square lattice with attraction of the electrons to nearest-neighbor and next-nearest neighbor lattice sites is studied. For this model, the phase diagrams containing d _x ²−y ², d _xy, and (d _x ²−y ²+id _xy) states are constructed in the variables temperature versus chemical potential for different ratios of the corresponding potentials. Pis’ma Zh. éksp. Teor. Fiz. 67, No. 5, 356–360 (10 March 1998)     

Experimental and theoretical studies of optical properties on alloys of the intermetallic systems Li2Ag2−x In x and Li2Cd2−x In x

X-ray and neutron diffraction experiments and optical studies were done on several alloys of the quasibinary series Li₂Ag_2−x In _x , Li₂Cd_2−x In _x , and Li₂Zn_2−x Cd _x . Within a wide region the alloys crystallize homogenous in an NaTl-type structure (1≦x≦1.5 for Li₂Ag_2−x In _x ; 0.6≦x≦1 for Li₂Cd_2−x In _x ; 1.2≦x≦1.6 for Li₂Zn_2−x Cd _x ). Most of the alloys investigated are colored and the color changes continuously as a function ofx. Measurements of the reflectivityr and the dielectric constants (ɛ₁ and ɛ₂) were done in the energy range 1.5 eV≦E≦3.3 eV by the method of elliptical analysis. In this energy range the curvesr(E) have minima which shift with increasingx to lower energy values. Calculations of the energy bands of LiAg, LiIn, LiCd, and Li₂AgIn on the basis of the augmented plane wave method and the determination of the joint density show that the optical data can be interpretated on the assumption of interband transitions between the valence and the conduction bands and of transitions between the 4d-bands of silver and the energy states at the Fermi level.