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Vol 60, No 1 (2018)

Metals

Coherent exchange correlation in quantum systems

Gantsevich S.V., Gurevich V.L.

Abstract

A number of exchange correlation effects in quantum systems are discussed from a unified point of view. These effects can be observed at both microscopic and macroscopic distances. The analysis of macroscopic correlation effects requires an understanding of the physical mechanism of exchange correlation. This, in turn, requires an analysis of the phase relationships between the wave functions of quantum states that determine the observed physical quantities. The neglect of these phase relationships in the interpretation of correlation experiments gave rise to assumptions such as instantaneous long-range interaction and other similar ideas that contradict the traditional physical principles of short-range interaction, causality, and locality. On the contrary, understanding the physical nature of the correlation mechanism makes it possible to explain these experiments without these kinds of ideas.

Physics of the Solid State. 2018;60(1):1-9
pages 1-9 views

Mutual influence of hydrogen and vacancies in α-zirconium on the energy of their interaction with metal

Svyatkin L.A., Koroteev Y.M., Chernov I.P.

Abstract

We presents a first-principles investigation on the interaction energy of hydrogen and vacancies with α-zirconium. It is established that the presence of vacancies in zirconium increases the hydrogen–metal binding energy; the presence of hydrogen in the zirconium lattice reduces the vacancy formation energy. It is shown that hydrogen and vacancies in zirconium form complexes that considerably distort the metal lattice. The increase in the covalency degree of the metal–metal and hydrogen–metal bounds is observed in the vicinity of these complexes.

Physics of the Solid State. 2018;60(1):10-19
pages 10-19 views

Semiconductors

Interaction between antimony atoms and micropores in silicon

Odzhaev V.B., Petlitskii A.N., Plebanovich V.I., Sadovskii P.K., Tarasik M.I., Chelyadinskii A.R.

Abstract

The interaction between Sb atoms and micropores of a getter layer in silicon is studied. The getter layer was obtained via implantation of Sb+ ions into silicon and subsequent heat treatment processes. The antimony atoms located in the vicinity of micropores are captured by micropores during gettering annealing and lose its electrical activity. The activation energy of capture process to the pores for antimony is lower than that of antimony diffusion in silicon deformation fields around microvoids on the diffusion process.

Physics of the Solid State. 2018;60(1):20-22
pages 20-22 views

Dipole ordering and ionic conductivity in NASICON-Type Na3Cr2(PO4)3 structures

Nogai A.S., Stefanovich S.Y., Bush A.A., Uskenbaev D.E., Nogai A.A.

Abstract

The aspects of structure, dipole ordering, and ionic conductivity of the Na3Cr2(PO4)3 crystal with the four polymorphic phases (α, α', β, and γ) have been investigated. The features of the α-Na3Cr2(PO4)3 crystal structure and its dipole ordering and relaxation polarization in the low-temperature α and α' phases have been refined. The occurrence of Na3Cr2(PO4)3 dipole ordering in the α and α' phases and high ionic conductivity in the β and γ phases is attributed to the structural changes in the rhombohedral [Me2(PO4)3]–33∞ crystal frame upon phase transformations α → α', α' → β, and β → γ. A model for explaining the dipole ordering and ionic conductivity phenomena in Na3Cr2(PO4)3 is proposed.

Physics of the Solid State. 2018;60(1):23-30
pages 23-30 views

Optical second harmonic generation and its photoinduced dynamics in ferroelectric semiconductor Sn2P2S6

Brekhov K.A., Grishunin K.A., Afanas’ev D.V., Semin S.V., Sherstyuk N.E., Mishina E.D., Kimel A.V.

Abstract

By means of optical pump–probe technique, the ultrafast dynamics of nonlinear optical response of the ferroelectric semiconductor Sn2P2S6 crystal excited with a femtosecond laser pulse has been investigated. It has been shown that, under the action of femtosecond pulses, change in optical second harmonic generation occurs in the sample, which can be due to screening of existing electric polarization.

Physics of the Solid State. 2018;60(1):31-36
pages 31-36 views

Ab initio thermodynamic characteristics of the formation of oxygen vacancies, and boron, carbon, and nitrogen impurity centers in anatase

Zhukov V.P., Shein I.R.

Abstract

Using the ab initio projector augmented wave (PAW) method, calculations are performed for the electronic energy-band structure of titanium dioxide having the structure of anatase doped with boron, nitrogen, and carbon. Thermodynamic characteristics are determined for the formation of impurity centers, such as the preference energy for the interstitial position, the energy of impurity oxidation, and the energy of oxygen vacancy formation. It is shown that under the conditions of thermodynamic equilibrium the interstitial position of boron atoms is stable, whereas carbon atoms, depending on the oxygen pressure, can occupy both interstitial positions and substitutional positions of oxygen atoms, and nitrogen atoms replace oxygen atoms. It is shown that the presence of oxygen vacancies promotes the thermodynamic stability of carbon and nitrogen atoms. The obtained densities of electronic states correspond to ESR spectroscopy data, which indicates the presence of spin-polarized electrons in the states of the oxygen vacancy.

Physics of the Solid State. 2018;60(1):37-48
pages 37-48 views

Variability of the resulting microdeformation field in the Zn1 – xVxSe crystals (0.01 ≤ x ≤ 0.10)

Maksimov V.I., Maksimova E.N., Surkova T.P.

Abstract

A detailed neutronographic study of the bulk ZnSe crystals doped with vanadium up to the content commensurate with the solubility limit in a semiconductor matrix has been carried out for the first time at room temperature. The data that characterize nonuniformly-deformed states based on the cubic structural modification of the II–VI compounds are obtained. A simplified analysis of the broadening patterns of the diffraction profiles of main Bragg reflexes of the studied crystals shows that the resulting deformation covers macroscopic volumes, and the distribution of vanadium ions in the given cases may significantly deviate from the uniform distribution over volume. Relative to the initial cubic lattice, dominating trends towards symmetry changes preceding the phase stratification in the ZnSe crystals heavily doped with vanadium are revealed.

Physics of the Solid State. 2018;60(1):49-59
pages 49-59 views

Dielectrics

Effect of a magnetic field on the permittivity of 80%La0.7Sr0.3MnO3/20%GeO2 composite

Kabirov Y.V., Gavrilyachenko V.G., Bogatin A.S., Sitalo E.I., Yatsenko V.K.

Abstract

The dielectric properties of a magnetoresistive conducting two-phase 80%La0.7Sr0.3MnO3/20%GeO2 (wt %) composite have been studied near the percolation threshold in magnetic fields from 0 to 15 kOe at frequencies of the measurement field from 5 kHz to 1 MHz. The samples have inductive impedances; i.e., their permittivities can be considered negative due to a high conductivity in this frequency range. The permittivity increases in magnitude in magnetic field, and the values of the magnetodielectric coefficient reach 23% at room temperature. The reasons for the effect of magnetic field on the dielectric permittivity of samples are discussed.

Physics of the Solid State. 2018;60(1):60-63
pages 60-63 views

Magnetism

Peculiarities of the critical dynamics in magnetically uniaxial PbFe12O19 hexaferrite

Bezlepkin A.A., Kuntsevich S.P.

Abstract

The conditions under which the thermodynamic theory of the critical slowing-down of the order parameter relaxation rate describes the behavior of magnetically uniaxial crystals are formulated. Taking into account the formulated conditions, the peculiarities of the dynamic magnetic susceptibility and the critical slowing-down of the magnetization relaxation rate of PbFe12O19 in the vicinity of the Curie temperature are studied. The obtained experimental results agree well with the droplet model of phase transitions. Based on the experimental data, an estimated value of the correlation length for the magnetization in the temperature area of the critical slowing-down of the relaxation rate is obtained within the droplet model.

Physics of the Solid State. 2018;60(1):64-67
pages 64-67 views

Influence of europium doping on magnetic properties of 3D topological semimetal Cd3As2 from ESR data

Goryunov Y.V., Nateprov A.N.

Abstract

Influence of weak doping by rare-earth elements on magnetic and transport properties of a 3D topological semimetal Cd3As2 was studied experimentally. In particular, the doping by europium causes to change of the magnetoresistance sign from positive to negative. First measurements of electron spin resonance and magnetic susceptibility have shown that there are two types of Eu2+ magnetic ions that occupy the positions of cadmium ions and tetrahedral vacancies and form the ferromagnetic and antiferromagnetic phases, respectively. These facts give an evidence of small-scaled phase separation and a transformation of the Dirac semimetal to a Weyl semimetal induced by magnetic impurities.

Physics of the Solid State. 2018;60(1):68-74
pages 68-74 views

Competition between domain walls and the reverse magnetization in the magnetic relaxation of a Pt/Co/Ir/Co/Pt spin switcher

Morgunov R.B., L’vova G.L., Hamadeh A., Mangin S.

Abstract

A multilayer Pt/Co/Ir/Co/Pt/GaAs heterostructures demonstrates a long term (to several hours) magnetic relaxation between two stable states of the magnetization of the system. The magnetization reversal of the heterostructure layers occurs both due to the formation of nuclei of the reverse magnetization domains and as a result of their further growth by means of motion of domain walls. The competition between two these processes provides a nonexponential character of the magnetic relaxation. At 300 K, the contributions of these processes to the relaxation are commensurable, while, at temperatures lower than 200 K, the contribution of the nucleation is suppressed and the magnetic relaxation occurs as a result of motion of the domain walls.

Physics of the Solid State. 2018;60(1):75-78
pages 75-78 views

Effect of structural defects on the magnetic properties of the EuBaCo1.90O5.36 single crystal

Arbuzova T.I., Naumov S.V., Telegin S.V.

Abstract

The effect of structural defects in cobalt and oxygen sublattices with the constant average oxidation level 3+ of all cobalt ions on the magnetic properties of the EuBaCo1.90O5.36 single crystal has been studied. The magnetic properties of the single crystal and the polycrystalline sample of the corresponding composition are compared in the range T = 200–650 K. The results show that the cobalt-deficient EuBaCo2–xO5.5–δ samples demonstrate a three-dimensional XY ferromagnetic ordering of magnetic sublattices. The values of the effective magnetic moment at T > 480 K indicate the existence of the IS and HS states of Co3+ ions. The large difference of values of μeff of the EuBaCo1.90O5.36 single crystal and polycrystal can be due to that the magnetic ion spins lie in plane ab. The magnetic field directed along plane ab substantially influences the magnetic ordering at T < 300 K.

Physics of the Solid State. 2018;60(1):79-86
pages 79-86 views

Domain epitaxial growth of ferroelectric films of barium strontium titanate on sapphire

Tumarkin A.V., Odinets A.A.

Abstract

A model of the epitaxial growth of crystalline multicomponent films on single-crystal substrates with a domain correspondence is presented using a solid solution of barium strontium titanate on sapphire substrates (r cut). The domain epitaxial growth suggests the matching of the lattice planes of the film and the substrate having similar structures by comparison of domain multiple of an integral number of the interplanar spacings. Variation of the component composition of the solid solution enables changes in the domain size in the range sufficient for epitaxial growth. This method can be used to project the epitaxial growth of films of various solid solutions on single-crystal substrates.

Physics of the Solid State. 2018;60(1):87-93
pages 87-93 views

Response of a magnetic nanoparticle lattice to a magnetic field pulse near the stability boundary

Shutyi A.M., Sementsov D.I.

Abstract

The dynamic response of a system being near the stable equilibrium boundary to an external magnetic field pulse is studied for 2D lattices of magnetic nanoparticles with cubic crystallographic anisotropy. The conditions under which magnetic moment oscillations from individual dipoles propagate to the entire system are revealed. This effect results in the lattice response are significantly larger in the external pulse duration and with an amplitude rather weakly depending on initial conditions and external field parameters, the processes during which the pulse results in reorientation of only individual lattice dipoles.

Physics of the Solid State. 2018;60(1):94-102
pages 94-102 views

Ferroelectricity

Evolution of domain structure and formation of charged domain walls during polarization reversal in lithium niobate single crystals modified by vacuum annealing

Pryakhina V.I., Alikin D.O., Negashev S.A., Shur V.Y.

Abstract

The evolution of the domain structure during polarization reversal has been investigated in plates of lithium niobate with spatially inhomogeneous electrical conductivity produced by vacuum annealing. The formation of charged domain walls in the crystal bulk has been studied. Revealed features of the domain growth in the bulk have been attributed to the formation of nanodomains under the pyroelectric field and inhomogeneous spatial distribution of the electric field. Creation of the charged domain walls with controlled parameters is of great interest for domain walls engineering.

Physics of the Solid State. 2018;60(1):103-107
pages 103-107 views

Acoustic anomalies in SrTiO3−BiFeO3 solid solutions

Smirnova E., Sotnikov A., Zaitseva N., Schmidt H.

Abstract

The results of acoustic investigations of solid solutions SrTiO3−BiFeO3 in the temperature range from 100 to 650 K have been presented. The measurements of the velocity and attenuation of the longitudinal ultrasonic mode at a frequency of 10 MHz were carried out by the pulse-echo method. The observed anomalies in velocity and attenuation correlate with the maxima of the dielectric constant in the temperature range of the relaxor state. In addition, the attenuation peaks in the temperature range 400–600 K, which define Burns and T* temperatures, which are characteristic of relaxors, have been identified. The obtained results have allowed the clarifying of the phase diagram of the solid solution system SrTiO3−BiFeO3.

Physics of the Solid State. 2018;60(1):108-114
pages 108-114 views

Specific features of the ferroelectric state in two-layer barium strontium titanate-based heterostructures

Stryukov D.V., Mukhortov V.M., Golovko Y.I., Biryukov S.V.

Abstract

The structural properties of one- and two-layer heterostructures based on the barium–strontium titanate of various compositions deposited by the Frank–Van der Merve on a magnesium oxide substrate have been studied. The heterostructures have been prepared by the rf sputtering of the stoichiometric ceramic targets in a Plazma 50 SE deposition system. The principal difference of this method of deposition from known analogs is that the growth of single-crystal films occurs from a disperse oxide phase formed in the plasma of a high-current rf discharge during the ceramic target sputtering at the cluster level. The peculiarities of the manifestation of the ferroelectric state in the two-layer heterostructures when changing the sequence order of the films with various compositions of barium–strontium titanate.

Physics of the Solid State. 2018;60(1):115-119
pages 115-119 views

Mechanical Properties, Physics of Strength, and Plasticity

Viscoelasticity and plasticity mechanisms of human dentin

Borodin E.N., Seyedkavoosi S., Zaitsev D., Drach B., Mikaelyan K.N., Panfilov P.E., Gutkin M.Y., Sevostianov I.

Abstract

Theoretical models of viscoelastic behavior and plastic deformation mechanisms of human dentin are considered. Using the linear viscoelasticity theory in which creep and relaxation kernels have the form of fraction-exponential functions, numerical values of instantaneous and long-time Young’s moduli and other characteristics of dentin viscoelasticity under uniaxial compression are found. As dentin plastic deformation mechanisms, mutual collagen fiber sliding in the region of contact of their side surfaces, separation of these fibers from each other, and irreversible tension of some collagen fibers, are proposed. It is shown that the second mechanism activation requires a smaller stress than that for activating others. The models of plastic zones at the mode I crack tip, which correspond to these mechanisms, are studied. It is shown that the plastic zone size can increase from a few hundreds of nanometers to hundreds of micrometers with increasing applied stress.

Physics of the Solid State. 2018;60(1):120-128
pages 120-128 views

Changes in the surface structure of the heterogeneous body (diorite) under friction

Vettegren V.I., Ponomarev A.V., Sobolev G.A., Kulik V.B., Mamalimov R.I., Shcherbakov I.P., Bashkarev A.Y.

Abstract

Raman, infrared, and photoluminescent spectroscopy has been used to study changes in the surface structure of quartz diorite caused by friction. Before friction, the diorite surface layer has contained mainly quartz and feldspar crystals. After friction, some quartz and feldspar crystals have been destructed and replaced by a newly formed hydromica mineral with a low friction coefficient such as illite.

Physics of the Solid State. 2018;60(1):129-133
pages 129-133 views

Impurity Centers

Low-temperature luminescence and thermally stimulated luminescence of BeO: Mg single crystals

Ogorodnikov I.N., Petrenko M.D., Ivanov V.Y.

Abstract

Luminescence and thermally stimulated luminescence (TL) of BeO: Mg crystals are studied at T = 6–380 K. The TL glow curves and the spectra of luminescence (1.2–6.5 eV), luminescence excitation, and reflection (3.7–20 eV) are obtained. It is found that the introduction of an isovalent magnesium impurity into BeO leads to the appearance of three new broad luminescence bands at 6.2–6.3, 4.3–4.4, and 1.9–2.6 eV. The first two are attributed to the radiative annihilation of a relaxed near-impurity (Mg) exciton, the excited state of which is formed as a result of energy transfer by free excitons. The impurity VUV and UV bands are compared with those for the intrinsic luminescence of BeO caused by the radiative annihilation of self-trapped excitons (STE) of two kinds: the band at 6.2–6.3 eV of BeO: Mg is compared with the band at 6.7 eV (STE1) of BeO, and the band at 4.3–4.4 eV is compared with the band at 4.9 eV (STE2) of BeO. In the visible region, the luminescence spectrum is due to a superposition of intracenter transitions in an impurity complex including a magnesium ion. The manifestation of X-ray-induced luminescence bands at T = 6 K in BeO: Mg indicates their excitation during band-to-band transitions and in recombination processes. The energy characteristics of the impurity states in BeO: Mg are determined; the effect of the isovalent impurity on the fluctuation rearrangement of the BeO: Mg structure in the thermal transformation region of STE1 → STE2 is revealed.

Physics of the Solid State. 2018;60(1):134-146
pages 134-146 views

Luminescence of impurity Ce3+ centers in KH2PO4 : Ce crystals

Pustovarov V.A., Ogorodnikov I.N., Omel’kov S.I.

Abstract

The photoluminescence, X-ray luminescence, and cathodoluminescence spectra of KH2PO4 : Ce single crystals contain a nonelementary band of radiation with an energy of 3.55 eV and decay time of 27–33 ns. It is formed by fast radiative interconfiguration df transitions between the excited and ground states of Ce3+ ions, with the ground state is split by a crystalline field. In the range of concentrations studied (0.5–3 × 10–2 wt %), Ce3+ ions enter the KH2PO4 : Ce crystal lattice as substitution ions. Local charge compensation takes place by means of defects in the crystal structure that cause luminescence with a large Stokes shift in the region of 2.4–2.2 eV. The presence of hydrogen sublattice defects decreases the efficiency of energy transport by free charge carriers to the luminescent centers. The interaction of defects and impurity centers manifests itself as a slow inertial building-up of the stationary X-ray luminescence yield of Ce3+ centers.

Physics of the Solid State. 2018;60(1):147-152
pages 147-152 views

Lattice Dynamics

Ab initio theory of the equation of state for compressed rare gas crystals

Pilipenko E.A., Troitskaya E.P., Gorbenko I.I.

Abstract

Nonempirical equations of state of compressed rare gas crystals Ne, Ar, Kr, and Xe are studied on the basis of the earlier-obtained ab initio adiabatic potential. The paired and three-body short-range repulsive potentials are calculated by the Hartree–Fock method in the basis of localized functions with their exact mutual orthogonalization and do not contain experimentally determined parameters. The theory is compared with the experiment and results of calculations by other authors. Analysis of the proposed equations of state for large compressions has shown the importance of taking into account the three-body interaction and the terms of the higher order in the overlap integral in compressed neon and the sufficiency of the quadratic approximation in the orthogonalization of functions in heavy rare gas crystals.

Physics of the Solid State. 2018;60(1):153-161
pages 153-161 views

Low-Dimensional Systems

Thermal annealing of Stone–Wales defects in fullerenes and nanotubes

Podlivaev A.I., Openov L.A.

Abstract

The thermally activated annealing of topological Stone–Wales defects in carbon fullerenes and nanotubes is studied via molecular dynamics. The temperature dependences of characteristic times are shown to obey the Arrhenius law. The values of the relevant activation energies and frequency factors are found. The results are compared with the simulated potential energy surface data.

Physics of the Solid State. 2018;60(1):162-166
pages 162-166 views

Synthesis of hollow carbon nanoshells and their application for supercapacitors

Rudakov G.A., Sosunov A.V., Ponomarev R.S., Khenner V.K., Reza M.S., Sumanasekera G.

Abstract

This work is devoted to the study of the synthesis, the description of the structure, and the use of hollow carbon nanoshells 3–5 nm in size. Hollow carbon nanoshells were synthesized by thermolysis of a mixture of nickel acetate and citric acid in the temperature range of 500–700°C. During the chemical reaction, nickel nuclei ~3–5 nm in size are formed, separated from each other by carbon layers. At an annealing temperature of 600°C, the most ordered, close-packed structure is formed, evenly distributed throughout the sample. The etching of nickel with nitric acid resulted in hollow carbon nanoshells with a high specific surface area (~1200 m2/g) and a homogeneous structure. Raman spectroscopy shows that the graphene-like structure of carbon nanoshells is preserved before and after the etching of nickel, and their defect density does not increase, which enables them to be subjected to new processing (functionalization) in order to obtain additional physical properties. The resulting carbon nanoshells were used as active material of the supercapacitor electrodes. The conducted electrochemical measurements showed that the specific capacitance of the supercapacitor did not fall below 120 F/g at a current density of 0.3 to 3 A after 800 charge/discharge cycles.

Physics of the Solid State. 2018;60(1):167-172
pages 167-172 views

Influence of mechanical stresses on the charge state of the interface in the LaAlO3/(001)SrTiO3 heterostructures with a distorted stoichiometry

Boikov Y.A., Serenkov I.T., Sakharov V.I., Danilov V.A.

Abstract

The medium-energy ion scattering (MEIS) spectroscopy was used to obtain the data on the structure and stoichiometry of interfaces in LaAlO3/SrTiO3 (LAO/STO) heterostructures. The coverage of the LAO/STO heterostructure with a LAO film increased by a factor of almost two as the lanthanum aluminate layer thickness increased from 1 to 6 unit cells. It is shown that the formation of the heterostructure is accompanied by the interchange with Sr ions of the substrate and La ions of the firm. The influence of the oxygen pressure on the formation of the heterostructure has been studied. The conditions required to form nanodimentional interlayer of a quasi-two-dimensional electron gas with high mobility of electrons in the interface region are analyzed.

Physics of the Solid State. 2018;60(1):173-177
pages 173-177 views

Rotational magnetic anisotropy in polycrystalline FePt films fabricated by solid-state synthesis

Zhigalov V.S., Myagkov V.G., Bykova L.E., Bondarenko G.N., Velikanov D.A., Volochaev M.N.

Abstract

It is shown that annealing 550°C of the Fe/Pt bilayer films fabricated by layer-by-layer deposition onto polycrystalline Al2O3 substrates in an atomic ratio of Fe: Pt = 71: 29 leads to the formation of the inplane rotational magnetic anisotropy with the easy axis that can be aligned by magnetic field in any direction in the film plane. The increase in the Pt content in the investigated film system to 50 at % leads to an increase in the anisotropy constant to 6.5 × 106 erg/cm3, which exceeds the value in the Fe71Pt29 sample by a factor of 6. In addition to the rotational anisotropy, the Fe50Pt50 films are characterized by the perpendicular rotational magnetic anisotropy, which is higher than the film shape anisotropy. Therefore, the easy axis in these samples can be aligned by magnetic field in any spatial direction. According to the X-ray and magnetic measurement data, the synthesized samples have a polycrystalline structure consisting of two ordered phases: magnetically hard L10–FePt and magnetically soft L12–Fe3Pt. This gives us grounds to suggest that the rotational magnetic anisotropy originates from the epitaxial intergrowth and exchange coupling of these two phases.

Physics of the Solid State. 2018;60(1):178-182
pages 178-182 views

Surface Physics and Thin Films

Phase diagram and interfacial characteristics in a binary system

Shebzukhova M.A., Shebzukhov A.A.

Abstract

The size effects on the composition of coexisting phases, the interfacial layer between them, and the interfacial tension in a binary system composed of a matrix and the monodispersed particles of arbitrary (including nanoscale) size are described in the context of a Gibbs method for dispersed systems. Obtaining the relevant relationships has allowed plotting the size-dependent phase state diagrams for a Cr–Ti system with a point of equal concentrations with a minimum. The coefficients of size composition of the nanoparticles and the matrix, as well as those of interfacial tension under the isobaric and isothermal conditions, are calculated at different degree of dispersion. The calculated data coincide with the experimental ones.

Physics of the Solid State. 2018;60(1):183-190
pages 183-190 views

Atomic and electron structure of reconstructed (111) surface in ZnSe and CdSe crystals

Bekenev V.L., Zubkova S.M.

Abstract

The atomic and electron structure of four variants of polar (111)-(2 × 2) surfaces in ZnSe and CdSe terminated by a cation, namely, the ideal, relaxed, reconstructed, and relaxed after reconstruction surfaces, are calculated for the first time from the first principles. The surface is simulated by a film with a thickness of 12 atomic layers and a vacuum gap of ~16 Å in the layered superlattice approximation. Four fictitious hydrogen atoms with a charge of 0.5 electrons each are added for closing dangling Se bonds on the opposite side of the film. Ab initio calculations are performed using the QUANTUM ESPRESSO software based on the density functional theory. It is shown that relaxation results in splitting of atomic layers. We calculate and analyze the band structures and total and layer-wise densities of electron states for four variants of the surface.

Physics of the Solid State. 2018;60(1):191-206
pages 191-206 views

Fullerenes

Percolation transition in carbon composite on the basis of fullerenes and exfoliated graphite

Berezkin V.I., Popov V.V.

Abstract

The electrical conductivity of a carbon composite on the basis of C60 fullerenes and exfoliated graphite is investigated in the range of relative contents of components from 0 to 100%. The samples are obtained by the thermal treatment of the initial dispersed mixtures in vacuum in the diffusion–adsorption process and their further cold pressing. The resistivity of the samples gradually increases with an increase in the fraction of fullerenes, and a sharp transition from the conductive state to the dielectric one is observed after achieving certain concentrations of C60. The interpretation of the results within the percolation theory makes it possible to evaluate the percolation threshold (expressed as a relative content of graphite) as equal to 4.45 wt % and the critical conductivity index as equal to 1.85 (which is typical for three-dimensional twocomponent disordered media including those having pores).

Physics of the Solid State. 2018;60(1):207-211
pages 207-211 views