Energy spectrum of charge carriers in Bi<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript>Sb<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> alloys

Analysis of the quantum oscillations of magnetoresistance (the Shubnikov-de Haas effect) in Bi_{1 ? x} Sb _x alloys with an antimony content in the range 0.255 < x < 0.260 has revealed a Lifshitz electronic-topological transition, which quite possibly can be explained in terms of the existence of a saddle point in the energy spectrum of these compositions. Such a peculiarity comes into existence when the direct band gap at the L point of the Brillouin zone in the semiconductor region of the compounds with x > 0.04 becomes negative. This compel one to revise essentially all earlier calculations based on the previously obtained values of the band parameters. In order to check the agreement between the new values of the band parameters and the data on the density of states obtained from measurements of the thermopower in the classical limit of strong magnetic fields, theoretical calculations of the charge carrier concentration n and the density of states at the Fermi level ρ(E _F) have been performed for the case of negative values of the direct band gap at the L point E _gL. The calculations of the parameters n and ρ(E _F) have demonstrated that the change in E _gL and the corresponding correction of the band parameters ensure good agreement with the experimental data. According to these calculations, one electronic-topological transition occurs at an antimony content x ～ 0.165, when a saddle point appears in the energy spectrum. The second transition is associated with the transformation of the six ellipsoids of the Fermi surface into three dumbbell-like figures at antimony concentrations in the range 0.255 < x < 0.260.     

Magnetization behavior and metamagnetic transitions in electron-doped manganites induced by a strong magnetic field

The behavior of magnetization M of the R_xA_1?xMnO₃ manganites (R=La, Pr, Nd, Sm, etc., A=Ca, Sr, Ba) in the electron doping region (x<0.4) is studied as a function of external magnetic field H. The M(H) relations for homogeneous magnetic structures are obtained by performing band calculations in the double-exchange model. Three different types of magnetization behavior corresponding to three electron concentration ranges (x<0.14, 0.14<x<0.27, x>0.27) are revealed. The M(H) relations are interpreted in terms of the phase diagram for the homogeneous ground state of the manganites calculated for H=0, and the results agree qualitatively with experimental data on the magnetization of Sm_xCa_1?xMnO₃.     

Concentration quenching and migration of excitations in a bulk Cd<Subscript>0.5</Subscript>Mn<Subscript>0.5</Subscript>Te crystal

The curves of intracenter luminescence decay for Mn²⁺ ions in the Cd_0.5Mn_0.5Te semiconductor solid solution, obtained in a low-temperature experiment, have been simulated by the Monte Carlo method. The features of the kinetics of the 2-eV band in the time interval where significant nonexponentiality of relaxation at different points of the emission band profile manifests itself, as well the integral kinetics and energy relaxation, have been considered. Migration of ion excitations and concentration quenching (which was previously disregarded) are considered to be the main mechanisms determining the kinetic curve formation. It was established that excitation by 2.34-eV photons leads to both selective (intracenter) and band excitation of Mn²⁺ ions. Comparison of the results of numerical simulation and experiment showed that the characteristic values of the migration and quenching rates (W _m and W _q , respectively) are close in magnitude and W _{q, m} ≈ 0.1/τ, where τ is the lifetime at the long-wavelength band wing with the exponential kinetics. The estimated quantum yield (0.56) indicates significant influence of the concentration quenching on the 2-eV luminescence quantum yield in Cd_{1 ? x} Mn _x Te and Zn_{1 ? x} Mn _x S crystals with a high concentration of Mn²⁺ ions.     

Zeeman splitting of the conduction band of HgTe quantum wells with a semimetallic spectrum

Shubnikov–de Haas oscillations in Hg_1-xCd_x Te/HgTe/Hg_1-xCd_xTe structures with the widths of a well of 16 and 20 nm have been investigated in tilted magnetic fields. The spin-to-orbital splitting ratio in the conduction band has been found in a wide range of electron densities. The magnitude and density dependence of the ratio agree fairly well with the calculations of the spectrum in the 8-band kP model. It has been shown that the effective g factor is anisotropic, g_|| < g_┴. The anisotropy is very high at low densities but decreases rapidly with an increase in the density, approaching unity at n_e = (3?4) × 10¹¹ cm^-2.     

The electronic and optical properties of InGaN-based solar cells alloys: First-principles investigations via mBJLDA approach

First-principles calculations of the electronic and optical properties of the bulkIn _x Ga_1 ? x N alloys aresimulated within the framework of full-potential linearized augmented plane-wave (FP-LAPW)method. To this end, a sufficiently adequate approach, namely modified Becke-Johnson(mBJLDA) exchange correlation potential is employed for calculating the energy band gapand optical absorption of InGaN-based solar cells systems. The quantities such as theenergy gap, density of states, imaginary part of dielectric function, refractive index andabsorption coefficient are determined for the bulkIn _x Ga_1?x N alloys, in thecomposition range from x = 0 to x = 1. It is found thatthe indium composition robustly controls the variation of band gap. From the examinationof the density of states and optical absorption ofIn _x Ga_1?x N ternary alloys,the energy gaps are significantly reduced for largest In concentration. The computed bandgaps vary nonlinearly with the composition x. It is also surmised thatthe significant variation in the band gaps elaborated via the experimental crystallinegrowth process, is originated by altering the In composition. Interestingly, it isworthwhile to perform InGaN solar cells alloys with improved efficiencies, because oftheir entire energy gap variation from 0.7 to 3.3 eV.     

Computation of the electronic structure and direct-gap absorption spectra in Ge-rich Si<Subscript>1−x</Subscript> Ge<Subscript>x</Subscript>/Ge/Si<Subscript>1−x</Subscript>Ge<Subscript>x</Subscript> type-I quantum wells

This paper presents the results of conduction band discontinuities calculation for strained/relaxed Si_1?x Ge _x /Si_1?y Ge _y heterointerfaces in Γ _15C , Γ _2′C and L upper bands minima, as well as the room-temperature strained (vs. relaxed) band gaps deduced from the classical model-solid theory. Based upon the obtained data, we propose a type-I W-like Si_1?y Ge _y /Si_1?x Ge _x /Ge/Si_1?x Ge _x /Si_1?y Ge _y quantum wells heterostructure optimized in terms of compositions and thicknesses. Electronic states and wave functions are found by solving Schrödinger equation without and under applied bias voltage. An accurate investigation of the optical properties of this heterostructure is done by calculating the energies of the interband transitions and their oscillator strengths. Moreover, a detailed computation of the bias-voltage evolution of the absorption spectra is presented. These calculations prove the existence of type-I band alignment at Γ _2′C point in compressively strained Ge quantum wells grown on relaxed Ge-rich Si_1?y Ge _y buffers. The strong absorption coefficient (> 8 × 10³ cm^-1) and the large Stark effect (0.1 eV @ 2 V) of the Γ _2′C transitions thresholds open up perspectives for application of these heterostructures for near-infrared optical modulators.     

Electrical conductivity and thermopower in Co<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> Mn<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript> S sulfides

This paper reports on the results of investigations into the structural, electrical, and thermoelectrical properties of sulfides Co _x Mn_{1 ? x} S (0 ≤ x ≤ 0.4) in the temperature range 80–950 K. It is established that the thermopower coefficient α decreases significantly with an increase in the cobalt concentration in the lattice of the α-MnS compound. The Co _x Mn_{1 ? x} S compounds with cobalt concentrations in the range 0 ≤ x ≤ 0.3 are semiconductors with hole conduction (α > 0), whereas the compound with x = 0.4 exhibits metallic conduction (α < 0). It is found that the band gap E _g of the compounds under investigation varies in the range from 1.46 eV for α-MnS (x = 0) to 0.26 eV for Co _x Mn_{1 ? x} S (x = 0.4).     

An optical study of vacuum evaporated amorphous Ge<Subscript>20</Subscript>Te<Subscript>80−<Emphasis Type="Italic">x</Emphasis></Subscript>Bi<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> thin films using transmission and reflection spectra

The present paper reports the effect of Bi addition on the optical behavior (optical band gap and refractive index) of Ge₂₀Te_80?x Bi _x (where x=0, 1.5, 2.5, 5.0) glassy alloys by analyzing the transmission and reflection spectra of their thin films in the 900–2400 nm range. Films are deposited on glass substrate using a thermal evaporation technique under vacuum. Various optical parameters viz. refractive index, extinction coefficient, absorption coefficient, optical band gap, etc. are determined and the effect of Bi incorporation on these parameters is studied. The refractive index has been found to increase with increasing Bi content over the entire spectral range and this behavior is due to the increased polarizability of the larger Bi atomic radius (1.46 Å) compared to Te atomic radius (1.36 Å). Dispersion energy, E _d , average energy gap, E ₀ and static refractive index, n ₀ is calculated using Wemple–DiDomenico model. Optical band gap is estimated using Tauc’s extrapolation and is found to decrease from 0.86 to 0.73 eV with the Bi addition. This behavior of the optical band gap is interpreted in terms of the electronegativity difference of the atoms involved and the cohesive energy of the system.     

Calogero–Sutherland system with two types interacting spins

The dynamics of low-temperature (T = 5 K) photoluminescence spectra of Si/Si_1-x Ge _x /Si heterostructures (x = 0.045) under the influence of a stream of nonequilibrium phonons (heat pulses) propagating in the structure is investigated. The rapid evaporation of the electron–hole liquid in the quantum well of the structure is observed as the liquid is heated by nonequilibrium phonons. It is established that an increase in the exciton-gas density in the quantum well is caused by the evaporation of the electron–hole liquid and by an increase in the rate of exciton capture by the quantum well. It is shown that the interaction with nonequilibrium phonons results in the dissociation of bound-exciton complexes in the Si layers, which is accompanied by an increase in the exciton concentration and lifetime.     

Influence of Si substitution on structural,electronic and magnetic properties of Fe<Subscript>2</Subscript>MnGa Heusler compound

We investigate the electronic and magnetic properties of Fe₂MnGa_1?x Si _x alloy (x = 0, 0.25, 0.5, 0.75, and 1) using first-principles density functional theory within the generalized gradient approximation method. The lattice constant decreases linearly whereas bulk modulus increases with increasing Si content. The total magnetic moment varies linearly with increasing Si content, which follows the Slater-Pauling rule. Electronic band structure calculations indicate that the Fe₂MnGa_1?x Si _x exhibits half-metallic character for all the concentrations studied and the spin polarization and the spin-down band gap both increase with the Si content. Based on the magnetic properties calculations, the Heisenberg exchange coupling parameters give Fe-Mn ferromagnetic coupling and Mn-Mn antiferromagnetic coupling. The T _C first decreases and then increases with Si content, which is in well agreement with the experimental results.     

Electronic energy structure and x-ray spectra of wide-gap AlN and BN crystals and B<Subscript>x</Subscript>Al<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>N solid solutions

The electronic energy structure of 2H and 3C AlN and BN crystals and B_xAl_1?xN solid solutions is calculated on the basis of the local coherent potential method using the cluster version of the MT approximation and the theory of multiple scattering. The features of the electronic structure of 2H-AlN crystals are compared with x-ray K and L absorption and emission spectra of aluminum and nitrogen. An interpretation of these features is given. The concentration dependences of the width of the upper subband of the valence band and the band gap in B_xAl_1?xN solid solutions (x = 0.25, 0.5, 0.75) are investigated. Charge transfer from aluminum to nitrogen atoms is shown to occur and increase with boron doping in both crystallographic modifications.     

Fragmentation of bands and Fermi surfaces in cuprate stripe phases

The band structure and evolution of the Fermi surfaces of stripe phases were studied using the t-t′-U Hubbard model in the mean field approximation. The appearance of quasi-one-dimensional “impurity” subbands caused by the localization of particles on domain walls inside the Hubbard gap is confirmed. Among vertical stripe phases parallel to y bonds, the Y₈ and Y₄ structures with distances l = 8a and 4a between domain walls were found to be stable. Fermi surface segments in antinodal or nodal directions were shown to correspond to an “ impurity” band or the main band related to the entire antiferromagnetic domain region. This is a probable explanation of the difference in the properties of ARPES spectra at different Fermi surface regions observed for La_2?xSr_xCuO₄. It was shown for the Y₈ structure that the topology of the Fermi surface changed and an isotropic pseudogap opened at the point corresponding to a p = 1/8 doping level. Attempts at relating this property to the anomalous suppression of T _c in LSCO at p = 1/8 encountered difficulties. The low dispersion of the impurity band and the wide gap separating it from the lower Hubbard band in diagonal stripe phases formed at p < 0.05 create prerequisites for the existence of the insulating state at nonzero doping.     

Optical and electrical properties of β-Tl<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript>Cu<Subscript>x</Subscript>InS<Subscript>2</Subscript> (0 ≤ <Emphasis Type="Italic">x</Emphasis> ≤ 0.015) single crystals

The peculiarities of fundamental optical absorption, thermally stimulated conductivity, and depolarization currents in β-Tl_{1 ? x} Cu_xInS₂ (0 ≤ x ≤ 0.015) single crystals have been investigated in the temperature range 4.2–300 K. It is found that the temperature coefficient of the band gap E _g changes near the temperature of the structural phase transition.     

Waves in a superlattice with arbitrary interlayer boundary thickness

The transmittance D(ω), reflectance R(ω), and dispersion ω(k) are investigated for waves of various nature propagating through a one-dimensional superlattice (multilayer structure) with arbitrary thickness of the interlayer boundary. The dependences of the band gap widths δω_m and their positions in the wave spectrum of the superlattice on the interlayer boundary thickness d and the band number m are calculated. Calculations are performed in terms of the modified coupled-mode theory (MCMT) using the frequency dependence of R(ω), as well as in the framework of perturbation theory using the function ω (k), which made it possible to estimate the accuracy of the MCMT method; the MCMT method is found to have a high accuracy in calculating the band gap widths and a much lower accuracy in determining the gap positions. It is shown that the m dependence of δω _m for electromagnetic (or elastic) waves is different from that for spin waves. Furthermore, the widths of the band gaps with m=1 and 2 are practically independent of d, whereas the widths of all gaps for m>2 depend strongly on d. Experimental measurements of these dependences allow one to determine the superlattice interface thicknesses by using spectral methods.     

Creating Very True Quantum Algorithms for Quantum Energy Based Computing

An interpretation of quantum mechanics is discussed. It is assumed that quantum is energy. An algorithm by means of the energy interpretation is discussed. An algorithm, based on the energy interpretation, for fast determining a homogeneous linear function f(x) := s.x = s ₁ x ₁ + s ₂ x ₂ + ? + s _N x _N is proposed. Here x = (x ₁, … , x _N ), x _j ∈ R and the coefficients s = (s ₁, … , s _N ), s _j ∈ N. Given the interpolation values \((f(1), f(2),...,f(N))=\vec {y}\), the unknown coefficients \(s = (s_{1}(\vec {y}),\dots , s_{N}(\vec {y}))\) of the linear function shall be determined, simultaneously. The speed of determining the values is shown to outperform the classical case by a factor of N. Our method is based on the generalized Bernstein-Vazirani algorithm to qudit systems. Next, by using M parallel quantum systems, M homogeneous linear functions are determined, simultaneously. The speed of obtaining the set of M homogeneous linear functions is shown to outperform the classical case by a factor of N × M.     

Multicomponent Electron–Hole Liquid in Si/SiGe Quantum Wells

The density functional theory is used to calculate the energy of an electron–hole liquid in Si/Si_1–xGe_x/Si quantum wells. Three one-dimensional nonlinear Schrödinger equations for electrons and light and heavy holes are solved numerically. It is shown that, in shallow quantum wells (small x), both light and heavy holes exist in the electron–hole liquid. Upon an increase in the Ge content, a transition to a state with one type of holes occurs, with the equilibrium density of electron–hole pairs decreasing by more than a factor of 2.     

X-ray spectra and electronic band structure of nitrogen in Al<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Ga<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>N solid solid solutions

The electronic energy structure of the valence band and the x-ray absorption near edge structure (XANES) region of nitrogen in Al _x Ga_1?x N solid solutions and binary crystals of gallium nitride GaN and aluminum nitride AlN are calculated using the local coherent potential method and the cluster version of the muffin-tin approximation within the framework of the multiple scattering theory. It is demonstrated that the calculated electron densities of states correlate with the nitrogen K x-ray emission and nitrogen K x-ray absorption spectra. The electronic energy structure of the top of the valence band and the XANES region in Al _x Ga_1?x N solid solutions are compared with those in the binary crystals of the GaN and AlN nitrides, and an interpretation of their specific features is proposed. An analogy is drawn between the evolution of the electronic energy structure of the valence band and the XANES region in the alloys under investigation and the evolution of the electronic band structure in the Al _x B_1?x N and B _x Ga_1?x N alloys. General trends in the transformation of the structure and variations in properties of these alloys are discussed.     

Dielectric Spectroscopy of Strongly Correlated Electronic States of Vanadium Dioxide

The thermal evolution of the conductivity of a VO₂ film and database-obtained band gap E_g of film nanocrystallites is traced in the temperature range of –196°C < T < 100°C (77 K < T < 273 K); the level position of donor impurity centers is determined to be E_d = 0.04 eV. It is shown that energy E_g decreases from 0.8 to ～0 eV with an increase in temperature in the range of 273 K < T < 300 K, which is caused by the narrowing of the energy gap due to correlation effects and considered as the temperature-extended Mott “insulator–metal” electron phase transition with the monoclinic lattice symmetry retained. The subsequent jump in the symmetry from monoclinic to tetragonal with a further increase in temperature is considered as the Peierls structural phase transition, the temperature of which is in the vicinity of 340 K and determined by the size effects, nonstoichiometry of VO₂ film nanocrystallites, and degree of their adhesion to the substrate.     

New superconductivity dome in LaFeAsO1−xFx far away from magnetism and accompanied by structural transition

We report on the discovery and novel physics of a new superconductivity dome in LaFeAsO_1?xF_x with high-doping rate (0.25 ≤x≤0.75) synthesized by using the high-pressure technique. The maximal critical temperature T_c = 30 K peaked at x_opt = 0.5 ～0.55, which is even higher than that at x≤ 0.2. By nuclear magnetic resonance (NMR), we find that the new superconducting dome is far away from a magnetically ordered phase without low-energy magnetic fluctuations. Instead, NMR and transmission electron microscopy measurements indicate that a C4 rotation symmetry-breaking structural transition takes place for x> 0.5 above T_c. The electrical resistivity shows a temperature-linear behavior around the doping level where the crystal transition temperature extrapolate to zero and T_c is the maximal, suggesting the importance of quantum fluctuations associated with the structural transition. Our results point to a new paradigm of high temperature superconductivity.     

Anderson Localization Triggered by Spin Disorder—With an Application to Eu<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Ca<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>B<Subscript>6</Subscript>

The phenomenon of Anderson localization is studied for a class of one-particle Schrödinger operators with random Zeeman interactions. These operators arise as follows: Static spins are placed randomly on the sites of a simple cubic lattice according to a site percolation process with density x and coupled to one another ferromagnetically. Scattering of an electron in a conduction band at these spins is described by a random Zeeman interaction term that originates from indirect exchange. It is shown rigorously that, for positive values of x below the percolation threshold, the spectrum of the one-electron Schrödinger operator near the band edges is dense pure-point, and the corresponding eigenfunctions are exponentially localized.Localization near the band edges persists in a weak external magnetic field, H, but disappears gradually, as H is increased. Our results lead us to predict the phenomenon of colossal (negative) magnetoresistance and the existence of a Mott transition, as H and/or x are increased.Our analysis is motivated directly by experimental results concerning the magnetic alloy Eu _x Ca_1?x B₆.