Mechanical and Dynamic Stability of Complete and Nonstoichiometric 3<Emphasis Type="Italic">C</Emphasis>-Si<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>C<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> from Ab Initio Calculations

The energies of formation of vacancies in the carbon and silicon sublattices, the independent elastic constants, the all-round compression, shear and Young’s moduli, and the anisotropy coefficients are determined for the complete and nonstoichiometric cubic phases of 3C-Si_xC_y (x, y = 1.0–0.75) by ab initio methods of the band theory. In the formalism of the density functional perturbation theory (DFPT), the phonon dispersion dependences are obtained for these phases (the comparison with the experiment is given for the complete phase). It is shown that the mechanical characteristics of the phases become strongly anisotropic upon the transition from 3C-SiC_0.875 to 3C-SiC_0.75. It is established from the analysis of the phonon dispersion curves that the 3C-SiC_0.875 and 3C-SiC_0.75 phases, in contrast to the complete 3C-SiC phase, are dynamically unstable at T = 0 K.     

Diamagnetic susceptibility of hydrogenic donor impurity in a V-groove GaAs/Ga<Subscript>1-</Subscript><Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Al<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>As quantum wire

In this work, the diamagnetic susceptibility and the bindingenergy of a hydrogenic donor impurity both in the parabolic andnon-parabolic conduction band models have been calculated withinthe effective mass approximation for a V-grooveGaAs/Ga_{1- x} Al _x As quantum wire. According to the resultsobtained from the present work reveals that (i) the value ofdiamagnetic susceptibility due to the non-parabolicity effect ishigher than that of parabolicity effect; (ii) the values ofdiamagnetic susceptibility and binding energy due to thenon-parabolicity effect is not appreciable at low Al molefractions; (iii) the diamagnetic susceptibility approaches to thebulk value both in L \(\rightarrow\) 0 or L \(\rightarrow\) ∞; (iv)the effect of non-parabolocity is not appreciable in the bindingenergy and energy dependent effective mass, for energies lowerthan 50 MeV.     

Effects of nonstoichiometry and ordering on the basic lattice constant of vanadium carbide VC<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>

The effect of nonstoichiometry and ordering on the lattice constant a _B1 of the basic lattice of vanadium carbide VC _y (0.65 < y < 0.875) is studied. A change in the lattice constant of disordered carbide VC _y at the reduction of the carbon content is considered using the direction of static displacements of atoms near a vacancy. A model for the calculation of the basic lattice constant a _B1 of vanadium carbide is proposed taking into account nonstoichiometry and ordering. It is shown that the ordering of vanadium carbide VC _y with the formation of V₆C₅ and V₈C₇ superstructures results in an increase in the basic lattice constant as compared to disordered carbide.     

Discrete breathers in biatomic crystals of <Emphasis Type="Italic">AB</Emphasis> and <Emphasis Type="Italic">A</Emphasis><Subscript>3</Subscript><Emphasis Type="Italic">B</Emphasis> composition

The conditions for the existence of discrete breathers (DBs) in biatomic crystals of AB and A ₃ B composition are established, and their properties are studied by means of molecular mechanics using the examples of CuAu and Pt₃Al, respectively. The phonon spectra of the crystals are analyzed, and a gap in the phonon spectrum of CuAu is obtained via considerable homogeneous elastic strain. There is a gap in the phonon spectrum of the Pt₃Al crystal at zero strain, due to the considerable difference between the atomic weights of its components. The frequencies at which discrete breathers can exist in the considered crystals are determined. The energy localized on different types of DBs is estimated. The propagation of a current pulse through Pt₃Al resulting in the excitation of DBs with mild nonlinearity is simulated.     

Effect of nonstoichiometry on the lattice constant of cubic vanadium carbide VC<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>

The effect of nonstoichiometry on the lattice constant of cubic vanadium carbide VC _y (0.65 < y < 0.875) is studied. It is found that the ordering of vanadium carbide VC _y with the formation of superstructures V₆C₅ and V₈C₇ leads to an increase in the base lattice constant in comparison with disordered carbide. Taking into account the change in the lattice constant, the direction of the static displacements of atoms near the vacancy is discussed.     

Ferromagnetism and ferroelectricity in Eu<Emphasis Type="Italic">X</Emphasis> (<Emphasis Type="Italic">X</Emphasis> = <Emphasis Type="Italic">O</Emphasis>, <Emphasis Type="Italic">S</Emphasis>): pressure effects

Ferromagnetism and ferroelectricity in Eu monochalcogenides have been investigated by ab initio density functional theory in the DFT+U approach. Exchange interaction parameters and Curie temperatures under pressure are studied and discussed using Heisenberg Hamiltonian with first and second-nearest-neighbor interactions. The calculations showed that the hydrostatic pressure perfectly improves the Curie temperature (EuO: T _C = 175 K; EuS: T _C = 33.8 K) and in the other hand it cannot induce the spontaneous polarization (P _s ). The effect of uniaxial and biaxial pressure is also studied. Although the uniaxial strains slightly increases the Curie temperature, it ensures the ferrolectricity in these systems by producing a spontaneous polarization of the order of P _s (EuO) = 57.50 μC/cm² and P _s (EuS) = 42.86 μC/cm² with pressures of 5% and 4%, respectively. The search for new model systems is a necessity to better understand the physics related to multiferroïc materials and to consider possible applications.     

Dependence of Van-Vleck paramagnetism on the size of nanocrystals in superstoichiometric TiO<Subscript> <Emphasis Type="Italic">y</Emphasis> </Subscript>

In situ measurements of the magnetic susceptibility of titanium monoxide nanocrystals with superstoichiometric composition TiO_y (y > 1) in the 300–1200 K temperature range showed that this value depends not only on the structural state of a sample, but also on the size of crystals. Analysis of data obtained for both ordered and disordered TiO_y showed that the Van-Vleck paramagnetism is inversely proportional to the nanocrystal size because of breakage of the symmetry of local environment of the near-surface atoms of titanium and oxygen. The Van-Vleck paramagnetism contribution due to atomic-vacancy disorder in superstoichiometric titanium monoxide nanocrystals, as well as in the stoichiometric composition, is proportional to a deviation of the degree of long-range order from its maximum value.     

Lattice instability induced by 3<Emphasis Type="Italic">d</Emphasis> impurities in a zinc selenide crystal

It was experimentally shown that, in a 3d-impurity-doped ZnSe crystal with the zinc blende structure, nanosized ionic shear displacements of the trigonal (ZnSe : Ni, ZnSe : V) and tetragonal (ZnSe : Cr) types arise at temperatures of 300 and 120 K. As the temperature decreases in the range 100.0–4.2 K, the shear elastic moduli C ₄₄ (ZnSe : Ni) and (C ₁₁–C ₁₂)/2 (ZnSe : Cr) are softened owing to the 3d impurities. A new peak at a frequency of 90 cm^?1 appears in the Raman scattering spectrum of ZnSe : Ni at 5 and 20 K.     

Electronic Structure and Magnetic Phase Transition in Helicoidal Fe<Subscript>1 - <Emphasis Type="Italic">x</Emphasis></Subscript>Co<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Si Ferromagnets

LSDA + U + SO calculations of the electronic structure of helicoidal Fe_{1 - x}Co _x Si ferromagnets within the virtual crystal approximation have been supplemented with the consideration of the Dzyaloshinski-Moriya interaction and ferromagnetic fluctuations of the spin density of collective d electrons with the Hubbard interactions at Fe and Co atoms randomly distributed over sites. The magnetic-state equation in the developed model describes helicoidal ferromagnetism and its disappearance accompanied by the occurrence of a maximum of uniform magnetic susceptibility at temperature T _C and chiral fluctuations of the local magnetization at T > T _C . The reasons why the magnetic contribution to the specific heat at the magnetic phase transition changes monotonically and the volume coefficient of thermal expansion (VCTE) at low temperatures is negative and has a wide minimum near T _C have been investigated. It is shown that the VCTE changes sign when passing to the paramagnetic state (at temperature T _S ).     

Investigations of the interlayer coupling in high-<Emphasis Type="Italic">T</Emphasis><Subscript><Emphasis Type="Italic">c</Emphasis></Subscript> cuprates

Low-field magnetizationM(H) measurements can be used to probe the nature of the screening currents and the interlayer coupling in high-T _c cuprates. Here we compare theM(H) behaviour of single crystals of Bi₂Sr₂CaCu₂O₈ and fully oxygenated and oxygen reduced YBa₂Cu₃O_7??. In YBa₂Cu₃O₇, theM(H) behaviour is consistent with anisotropic 3D superconductivity whilst in Bi₂Sr₂CaCu₂O₈, the surface screening currents are strongly affected by the presence of vortices, implying that the CuO₂ planes are coupled via a weak Josephson interaction. In oxygen-deficient YBa₂Cu₃O_6.7 (T _c =63K), theM(H) behaviour at low temperatures is similar to that found for Bi₂Sr₂CaCu₂O₈, implying that the removal of oxygen from the chains has resulted in a dimensional crossover of the superconducting state in YBa₂Cu₃O_7??. As the temperature approachesT _c , the 3D behaviour is eventually restored as thec-axis coherence length ξ _c becomes comparable with the interlayer spacingd.     

Simulation of the dynamic properties of Hg<Subscript>2</Subscript><Emphasis Type="Italic">Hal</Emphasis><Subscript>2</Subscript> crystals (<Emphasis Type="Italic">Hal</Emphasis>=Cl,Br, I)

The dispersion curves for crystal lattices of univalent mercury halides Hg₂Hal₂ (Hal=Cl, Br, I) are calculated from the experimental frequencies at singular points of the Brillouin zone and the velocities of sound in the framework of the valence-force field model. The results of calculating the dispersion branch of the TA soft mode along the Γ-X direction of the Brillouin zone and the calculated elastic moduli are presented. The calculated values are in good agreement with the experimental data.     

Surface superconductivity and<Emphasis Type="Italic">H</Emphasis><Subscript><Emphasis Type="Italic">c3</Emphasis></Subscript> in UPt<Subscript>3</Subscript>

Ginzburg-Landau (GL) theory is used to study surface superconductivity for UPt₃ for various order parameter symmetries (OPS), andH _c3 is found for all principal directions of the surface normal\(\hat n\) and the field [1]. Assuming specular reflection, and allowing for reorientation of the antiferromagnetic symmetry breaking field in the models withE _1g ,E _2g ,E _1u , orE _2u symmetry, the experiments of Keller et al. [2] with\(\hat n = \hat a\) can be qualitatively explained for all OPS except possiblyA _1u ⊕B _1u . The implied GL parameters then predict qualitatively different and OPS dependent behavior for\(\hat n = \hat a^* \) and\(\hat n = \hat c\). Study ofH _c3 for these surfaces would give strong clues about the OPS of UPt₃.     

Atomic and Electronic Structures of Metal-Rich Noncentrosymmetric ZrO<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>

The atomic and electronic structures of metal-rich noncentrosymmetric zirconium oxide synthesized by the ion beam sputtering of a metallic target in an oxygen atmosphere has been studied by X-ray photoelectron spectroscopy, Raman scattering, spectral ellipsometry, and quantum-chemical simulation. It has been established that ZrO_{x < 2} consists of ZrO₂, metallic Zr, and zirconium suboxides ZrO_y. The stoichiometry parameter of ZrO_y has been estimated. It has been shown that the optical properties of ZrO_{x < 2} are determined by metallic Zr. A model of fluctuation of the width of the band gap and a potential for electrons and holes in ZrO_{x < 2} based on spatial fluctuations of the chemical composition has been proposed.     

Cluster-Type Structure of Amorphous Smooth Hydrocarbon CD<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> Films (<Emphasis Type="Italic">x</Emphasis> ~ 0.5) from T-10 Tokamak

Structure of smooth hydrocarbon CD _x films with a high deuterium ratio x ~ 0.5 redeposited from T-10 tokamak D-plasma discharges (NRC Kurchatov Institute, Moscow) has been studied. For the first time, small and wide angle X-ray scattering technique using synchrotron radiation and neutron diffraction have been employed. A fractal structure of CD _x films is found to consist of mass-fractals with rough border, surface fractals (with rough surface), plane scatterers and linear chains forming a branched and highly cross-linked 3D carbon network. The found fractals, including sp² clusters, are of typical size ~1.60 nm. They include a C₁₃ fragment consisting of three interconnected aromatic rings forming a minimal fractal sp² aggregate 9 × C₁₃. These graphene-like sp² clusters are interconnected and form a 3D lattice which can be alternatively interpreted as a highly defective graphene layer with a large concentration of vacancies. The unsaturated chemical bonds are filled with D, H atoms, linear sp² C=C, C=O, and sp³ structural elements like C-C, C-H(D), C-D_2,3, C-O, O-H, COOH, C _x D(H) _y found earlier from the infrared spectra of CD _x films, which are binding linear elements of a carbon network. The amorphous structure of CD _x films has been confirmed by the results of earlier fractal structure modeling, as well as by researches with X-ray photoelectron spectroscopy which allow finding a definite similarity with the electron structure of their model analogues — polymeric a-C:H and a-C:D films with a disordered carbon network consisting of atoms in sp³ + sp² states.     

Optical 4<Emphasis Type="Italic">f</Emphasis>-4<Emphasis Type="Italic">f</Emphasis> transitions in multiferroic HoMnO<Subscript>3</Subscript>

In the absorption spectra of the hexagonal single-crystal manganite HoMnO₃ in the paramagnetic ferroelectric state, lines near 1.1 and 2.0 μm were observed associated with the transitions ⁵ I ₈ → ⁵ I ₆ and ⁵ I ₈ → ⁵ I ₇, respectively, within the 4f ¹⁰ configuration of the Ho³⁺ ion. At T = 80 K, to the ⁵ I ₈ → ⁵ I ₇ transition corresponds one band at 1.9 μm for both polarizations E ∥ c and E ⊥ c. As the temperature increases from 80 to 293 K, a low-energy band with a peak at 2.04 μm for E ⊥ c and a peak at 2.07 μm for E ∥ c arises associated with transitions from an excited Stark level of the ground ⁵ I ₈ multiplet to the Stark levels of the ⁵ I ₇ multiplet and with an increase in the population of the initial Stark level, the energy of which is ～100 K.     

Anion height dependence of <Emphasis Type="Italic">T</Emphasis><Subscript><Emphasis Type="Italic">c</Emphasis></Subscript> and the density of states in iron-based superconductors

Systematic ab initio LDA calculations were performed for all the typical representatives of recently discovered class of iron-based high-temperature superconductors: REOFe(As,P) (RE = La, Ce, Nd, Sm, Tb), Ba₂Fe₂As, (Sr,Ca)FFeAs, Sr₄Sc₂O₆Fe₂P₂, LiFeAs and Fe(Se,Te). Non-monotonic behavior of total density of states at the Fermi level is observed as a function of anion height relative to Fe layer with maximum at about Δz _a ～ 1.37 Å, attributed to changing Fe-As (P, Se, Te) hybridization. This leads to a similar dependence of superconducting transition temperature T _c as observed in the experiments. The fit of this dependence to elementary BCS theory produces semiquantitative agreement with experimental data for T _c for the whole class of iron-based superconductors. The similar fit to Allen-Dynes formula underestimates T _c in the vicinity of the maximum, signifying the possible importance of non-phonon pairing in this region. These results unambiguously demonstrate that the main effect of T _c variation between different types of iron-based superconductors is due to the corresponding variation of the density of states at the Fermi level.     

Mechanisms of interaction of YBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript> <Emphasis Type="Italic">y</Emphasis> </Subscript> with water vapor at low-temperature annealing

Abstract—The interaction of YBa₂Cu₃O_y (123) with water vapor at temperatures T ≤ 150° has been studied. It has been shown that, with an increase in temperature, the mechanism of its interaction with water changes. Near room temperature, the main process is hydrolytic decomposition. At T ~ 100°C, the absorption of water is significantly reduced, because the role of hydrolysis becomes less important and water penetrates the structure weakly and is incorporated into oxygen vacancies mainly in the form of OH–-groups, which leads to the transition of YBa₂Cu₃O_y from the tetragonal to orthorhombic phase. With an increase in temperature to 150°C, the absorption of water increases again. In this case, the main mechanism is the penetration of water to the 123 structure, which leads to splitting of Cu–O chains and a phase transition from the 123 to pseudo-124 structure. The role of different mechanisms of interaction with water essentially depends on the oxygen content in the 123 structure. At a low oxygen index (y = 6.3), the role of hydrolysis is more important, and, at y ≥ 6.5, the incorporation of water into the structure prevails. It has been revealed that, at T = 150°C, after absorption of water, YBa₂Cu₃O_6.96 becomes a proton conductor.     

Effect of the disorder parameter on the magnetic,electrical, galvanomagnetic,elastic, and magnetoelastic properties of <Emphasis Type="Italic">R</Emphasis><Subscript>0.55</Subscript>Sr<Subscript>0.45</Subscript>MnO<Subscript>3</Subscript> manganites

This paper reports on a study of the magnetic, transport, magnetotransport, elastic, and magnetoelastic properties of the R_0.55Sr_0.45MnO₃ ceramics (R=Sm, Eu_0.40Nd_0.15, Tb_0.25Nd_0.30) with the same carrier concentration and identical tolerance factor but which differ in the cation disorder parameter σ². It was found that the Curie temperature T_C decreases linearly with increasing σ². An increase in σ² results in an increase in the maximum electrical resistivity and an increased jump in the temperature dependence of linear thermal expansion near T_C, as well as in a decrease in magnetoresistance and magnetostriction. For T>T_C, one observes an abrupt increase in magnetostriction, magnetization, and magnetoresistance in a critical FIeld H_C1 which grows with increasing temperature. The value of H_C1 determined at fixed T/T_C decreases with increasing σ².     

High-pressure induced magnetoresistance in <Emphasis Type="Italic">p</Emphasis>-InAs:Mn and <Emphasis Type="Italic">p</Emphasis>-CdGeAs<Subscript>2</Subscript>:Mn

The baric (P ≤ 5GPa) and magnetic-field (H ≤ 5 kOe) dependences of the transverse magnetore-sistance Δρ _xx /ρ₀ have been measured for p-InAs (R _H = 22.5 cm³/C, ρ = 0.15 Ω cm) and the new ferromag-netic semiconductor p-CdGeAs₂ (R _H = 5 cm³/C, ρ = 0.62 Ω cm), doped with a magnetic impurity (Mn), near the temperature T = 297 K. The dependences Δρ _xx /ρ₀ (P, H) for p-InAs:Mn and p-CdGeAs₂:Mn exhibit a magnetoresistive effect with an increase in pressure, and a pressure-induced magnetoresistance hysteresis is observed in p-CdGeAs₂:Mn with a pressure drop.     

Study of the electric field gradient at <Superscript>111</Superscript>Cd in the <Emphasis Type="Italic">R</Emphasis>Al<Subscript>3</Subscript> compounds synthesized under high pressure

The electric quadrupole interaction parameters for impurity ¹¹¹Cd nuclei in intermetallic RAl₃ compounds (R = La, Ce, Sm, Gd, Tb, Dy, Ho, Er, Yb, or Lu) synthesized under high (8 GPa) pressure at high (1800–1900°C) temperatures have been measured using the method of perturbed angular γγ correlations. It has been established by X-ray diffraction analysis that with an increase in the atomic number of the R element the obtained high-pressure phases are crystallized successively in the orthorhombic, hexagonal, and cubic structures. In the compounds with R = La, Ce, Sm, and Gd, deviation from the known structural types and formation of new ones due to the change in the stoichiometric composition have been observed. The data obtained by the method of perturbed angular γγ correlations have confirmed deviation from the specified stoichiometric composition 1R: 3Al for the LaAl₃, CeAl₃, SmAl₃, and GdAl₃ compounds and verified the correctness of the stoichiometric composition and the presence of the Cu₃Au structural type for the remaining RAl₃ high-pressure phases.