Reconstruction of the conduction band in metallic hydrogen sulfide

The theory of the normal properties of a metal generalized to the case of particular properties of an electron band with a finite width for electron–phonon systems with a varying electron density of states has been used to study the normal state of the SH₃ phase of hydrogen sulfide at a pressure of 225 GPa and a temperature of 200 K. The frequency dependences of the real, ReΣ(ω), and imaginary, ImΣ(ω), parts of the selfenergy part of the Green’s function of the electron Σ(ω), as well as the electron density of states N(ε) of the Im–3m stable orthorhombic structure of SH₃ hydrogen sulfide at a pressure of P = 225 GPa, which is renormalized by the strong electron–phonon coupling, have been calculated. It has been established that a part of the electron conduction band of the SH₃ phase of hydrogen sulfide adjacent to the Fermi level undergoes renormalization-induced reconstruction in the form of a number of energy pockets with the widths equal to fractions of the characteristic phonon energies of the system.     

Optimization of the superconducting phase of hydrogen sulfide

The electron and phonon spectra, as well as the densities of electron and phonon states of the SH₃ phase and the stable orthorhombic structure of hydrogen sulfide SH₂, are calculated for the pressure interval 100–225 GPa. It is found that the I4/mmm phase can be responsible for the superconducting properties of metallic hydrogen sulfide along with the SH₃ phase. Sequential stages for obtaining and conservation of the SH₂ phase are proposed. The properties of two (SH₂ and SH₃) superconducting phases of hydrogen sulfide are compared.     

Ab initio study of the (2 × 2) phase of barium on graphene

We present a first-principles density functional theory study on the structural, electronic and dynamical properties of a novel barium doped graphene phase. Low energy electron diffraction of barium doped graphene presents clear evidence of (2 × 2) spots induced by barium adatoms with BaC₈ stoichiometry. First principles calculations reveals that the phase is thermodynamically stable but unstable to segregation towards the competitive BaC₆ monolayer phase. The calculation of phonon spectrum confirms the dynamical stability of the BaC₈ phase indicating its metastability, probably stabilized by doping and strain conditions due to the substrate. Barium induces a relevant doping of the graphene π states and new barium-derived hole Fermi surface at the M-point of the (2 × 2) Brillouin zone. In view of possible superconducting phase induced by foreign dopants in graphene, we studied the electron–phonon coupling of this novel (2 × 2) obtaining λ = 0.26, which excludes the stabilization of a superconducting phase.     

Low-temperature thermal conductivity of tellurium-doped bismuth

Phonon thermal conductivities κ₂₂ (?T ‖ C1) and κ₃₃ (? T ‖ C₃) of tellurium-doped bismuth with an electron concentration in the range 1.8 × 10¹⁹ ≤ n_L ≤ 1.4 × 10²⁰ cm^?3 were studied in the temperature interval 2 < T < 300 K. The temperature dependence of the phonon thermal conductivity obtained on doped bismuth samples of both orientations exhibits two maxima, one at a low temperature and the other at a high temperature. The effect of various phonon relaxation mechanisms on the dependence of both phonon thermal conductivity maxima on temperature, impurity concentration, and electron density is studied.     

Reconstruction of bands in metallic hydrogen

The generalized theory of normal properties of a metal for the case of the properties of the electronic band of electron–phonon systems with a variable electron density of states is used to study the normal phase of metallic hydrogen at a pressure of 500 GPa and a temperature of 200 K. We calculated the frequency dependence of the real ReΣ(ω) and imaginary ImΣ(ω) parts of the self-energy part of the electron Green’s function Σ(ω), as well as the electron density of states N(ε) of the stable phase of metallic hydrogen with the I41/amd symmetry at a pressure of 500 GPa, renormalized by the strong electron–phonon coupling. It is found that the electron conduction band of the I41/amd phase of metallic hydrogen undergoes insignificant reconstruction near the Fermi level because of the renormalization by the electron–phonon coupling.     

Unconventional superconductivity in low density electron systems and conventional superconductivity in hydrogen metallic alloys

In this short review, we first discuss the results, which are mainly devoted to the generalizations of the famous Kohn–Luttinger mechanism of superconductivity in purely repulsive fermion systems at low electron densities. In the context of repulsive-U Hubbard model and Shubin–Vonsovsky model we consider briefly the superconducting phase diagrams and the symmetries of the order parameter in novel strongly correlated electron systems including idealized monolayer and bilayer graphene. We stress that purely repulsive fermion systems are mainly the subject of unconventional low-temperature superconductivity. To get the high temperature superconductivity in cuprates (with T_C of the order of 100 K) we should proceed to the t–J model with the van der Waals interaction potential and the competition between short-range repulsion and long-range attraction. Finally we note that to describe superconductivity in metallic hydrogen alloys under pressure (with T_C of the order of 200 K) it is reasonable to reexamine more conventional mechanisms connected with electron–phonon interaction. These mechanisms arise in the attractive-U Hubbard model with static onsite or intersite attractive potential or in more realistic theories (which include retardation effects) such as Migdal–Eliashberg strong coupling theory or even Fermi–Bose mixture theory of Ranninger et al. and its generalizations.     

Genesis of the anomalous Hall effect in CeAl<Subscript>2</Subscript>

The Hall coefficient R _H , resistivity ρ, and Seebeck coefficient S of the CeAl₂ compound with fast electron density fluctuations were studied in a wide temperature range (from 1.8 to 300 K). Detailed measurements of the angular dependences R _H (? T, H≤70 kOe) were performed to determine contributions to the anomalous Hall effect and study the behavior of the anomalous magnetic R _H ^am and main R _H ^a components of the Hall signal of this compound with strong electron correlation. The special features of the behavior of the anomalous magnetic component R _H ^am were used to analyze the complex magnetic phase diagram H-T determined by magnetic ordering in the presence of strong spin fluctuations. An analysis of changes in the main contribution R _H ^a (H, T) to the Hall effect made it possible to determine the complex activation behavior of this anomalous component in the CeAl₂ intermetallic compound. The results led us to conclude that taking into account spin-polaron effects was necessary and that the Kondo lattice and skew-scattering models were of very limited applicability as methods for describing the low-temperature transport of charge carriers in cerium-based intermetallic compounds. The effective masses and localization radii of manybody states in the CeAl₂ matrix were estimated to be (55–90)m₀ and 6–10 Å, respectively. The behaviors of the parameters R _H , S, and ρ were jointly analyzed. The results allowed us to consistently describe the transport coefficients of CeAl₂.     

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.     

Coulomb corrections to bremsstrahlung in the electric field of a heavy atom at high energies

We consider the differential and partially integrated cross sections for bremsstrahlung from high-energy electrons in an atomic field, with this field taken into account exactly. We use the semiclassical electron Green function and wavefunctions in an external electric field. It is shown that the Coulomb corrections to the differential cross section are very susceptible to screening. Nevertheless, the Coulomb corrections to the cross section summed over the final-electron states are independent of screening in the leading approximation in the small parameter 1/mr _scr (r _scr is the screening radius and m is the electron mass, ? = c = 1). We also consider bremsstrahlung from a finite-size electron beam on a heavy nucleus. The Coulomb corrections to the differential probability are also very susceptible to the beam shape, while the corrections to the probability integrated over momentum transfer are independent of it, apart from the trivial factor, which is the electron-beam density at zero impact parameter. For the Coulomb corrections to the bremsstrahlung spectrum, the next-to-leading terms with respect to the parameters mε (ε is the electron energy) and 1/mr _scr are obtained.     

Untersuchung der Zustandsdichte und der charakteristischen Energieverluste von Ir,Rh, Pt und Pd mit Isochromatenmessungen

X-ray isochromats of the above metals measured with high resolution are presented. Assuming a rigid band model for the four metals they give — with some usual approximations — the qualitative form of the density of states. It turns out that the densities of statesZ(ε) at the Fermi limits decrease in the succession Ir, Rh, Pt, Pd. This is in contradiction to low temperature measurements of the electronic specific heatc _e which for the same succession give an appreciable raising inZ(ε). It is assumed that this discrepancy is caused by a special coupling of the electrons to the transverse phonons. In consequence of this,Z(ε) of the renormalized electron system measured byc _e can be very different from that of the bare electrons measured by the isochromats. Assuming that the transition temperature of elemental superconductors is related according to BCS-theory to the latter density of states the absence of superconductivity of Rh, Pt and Pd can be understood. In addition the isochromats give values for the characteristic energy losses of the four metals.     

QRPA coordinate space calculations of 2<Superscript>+</Superscript> states in <Emphasis Type="Italic">N</Emphasis>=20 isotones

The first 2⁺ states in N=20 isotones are studied within the self-consistent quasiparticle random phase approximation based on the Green’s function method. The residual interaction between quasiparticles with full velocity dependence is consistently derived from the Skyrme interaction plus pairing interaction energy density functional. The B(E2, 0 ₁ ⁺ → 2 ₁ ⁺ ) transition probabilities and the excitation energies of the first 2⁺ states are well described within a single framework. We discuss mainly the microscopic origin of the anomalously large B(E2) value and the very low excitation energy in ³²Mg.     

Thermopower of <Emphasis Type="Italic">R</Emphasis>B<Subscript>12</Subscript> dodecaborides (<Emphasis Type="Italic">R</Emphasis> = Ho,Er, Tm,Lu)

Detailed measurements of the Seebeck coefficient S(T) in a broad range of temperatures (T = 2–300 K) have been performed for the first time for RB₁₂ dodecaborides (R = Ho, Er, Tm, Lu) in paramagnetic (diamagnetic for LuB₁₂) and antiferromagnetic states. At intermediate temperatures (10–300 K), the thermopower is determined by the interaction of carriers with phonon modes, which are related to the oscillations of rare-earth atoms in the framework of atomic clusters B₁₂. A comparative analysis of the parameters determining photon drag the thermopower related to the phonon drag and the results of galvanomagnetic measurements shows evidence for a significant effect of spin fluctuations on the behavior of charge transport characteristics in RB₁₂ compounds with strong electron correlations.     

Electron in the field of flexural vibrations of a membrane: Quantum time,magnetic oscillations,and coherence breaking

We have studied the motion of an electron in a membrane under the influence of flexural vibrations with a correlator that decreases upon an increase in the distance in accordance with the law r–^2η. We have conducted a detailed consideration of the case with η < 1/2, in which the perturbation theory is inapplicable, even for an arbitrarily weak interaction. It is shown that, in this case, reciprocal quantum time 1/τ_q is proportional to g^1/(1–η)T^{(2–η)/(2–2η)}, where g is the electron–phonon interaction constant and T is the temperature. The method developed here is applied for calculating the electron density of states in a magnetic field perpendicular to the membrane. In particular, it is shown that the Landau levels in the regime with ω_cτ_q » 1 have a Gaussian shape with a width that depends on the magnetic field as B^η. In addition, we calculate the time τ_φ of dephasing of the electron wave function that emerges due to the interaction with flexural phonons for η < 1/2. It has been shown that, in several temperature intervals, quantity 1/τ_φ can be expressed by various power functions of the electron–phonon interaction constant, temperature, and electron energy.     

Anomalous thermopower in heavy-fermion compounds CeB<Subscript>6</Subscript>, CeAl<Subscript>3</Subscript>, and CeCu<Subscript>6 − <Emphasis Type="Italic">x</Emphasis></Subscript>Au<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>

High-precision measurements of thermopower have been performed in a wide temperature range (2–300 K) for a series of cerium-based heavy-fermion compounds, including CeB₆, CeAl₃, CeCu₆, and substitutional solid solutions of the CeCu_{6 ? x} Au _x system (x = 0.1, 0.2). All compounds exhibit an unusual (logarithmic) asymptotic behavior of the temperature dependence of the Seebeck coefficient: S ∝ ?lnT. In the case of cerium hexaboride, this anomalous behavior of S(T) is accompanied by the appearance of weak-carrier-localization-mode asymptotics in the conductivity (σ(T) ∝ T ^0.39), while the paramagnetic susceptibility χ(T) and the effective mass of charge carriers m _eff(T) vary according to a power law (χ(T), m _eff(T) ∝ T ^?0.8) in the temperature interval T = 10–80 K. This behavior corresponds to renormalization of the density of states at the Fermi level. The observed anomalous behavior of thermopower in CeB₆ and other cerium-based intermetallic compounds is attributed to the formation of heavy fermions (many-body states in the metal matrix) at low temperatures.     

Ferroelectric phase transition in orthorhombic CdTiO<Subscript>3</Subscript>: First-principles studies

Parameters of the crystal structure and phonon spectra for orthorhombic cadmium titanate with space group Pbnm and its two possible ferroelectrically distorted phases (with space groups Pbn2₁ and Pb2₁ m) were calculated from first principles within the density functional theory. The obtained structural parameters and frequencies of Raman- and infrared-active modes are in good agreement with available experimental data for the Pbnm phase. Expansion of the total energy in a Taylor series of two order parameters showed that the ground state of the system corresponds to the Pbn2₁ structure into which the Pbnm phase transforms through a second-order phase transition without intermediate phases. A substantial discrepancy between calculated and experimentally observed lattice distortions and spontaneous polarization in the polar phase was explained by quantum fluctuations, as well as by existence of twins and competing long-period structures.     

Electron–phonon heat exchange in quasi-two-dimensional nanolayers

We study the heat power P transferred between electrons and phonons in thin metallic films deposited on free-standing dielectric membranes. The temperature range is typically below 1 K, such that the wavelengths of the excited phonon modes in the system is large enough so that the picture of a quasi-two-dimensional phonon gas is applicable. Moreover, due to the quantization of the components of the electron wavevectors perpendicular to the metal film’s surface, the electrons spectrum forms also quasi two-dimensional sub-bands, as in a quantum well (QW). We describe in detail the contribution to the electron–phonon energy exchange of different electron scattering channels, as well as of different types of phonon modes. We find that heat flux oscillates strongly with thickness of the film d while having a much smoother variation with temperature (T _e for the electrons temperature and T _ph for the phonons temperature), so that one obtains a ridge-like landscape in the two coordinates, (d, T _e ) or (d, T _ph ), with crests and valleys aligned roughly parallel to the temperature axis. For the valley regions we find P ∝ T _e ^3.5 – T _ph ^3.5 . From valley to crest, P increases by more than one order of magnitude and on the crests P cannot be represented by a simple power law. The strong dependence of P on d is indicative of the formation of the QW state and can be useful in controlling the heat transfer between electrons and crystal lattice in nano-electronic devices. Nevertheless, due to the small value of the Fermi wavelength in metals, the surface imperfections of the metallic films can reduce the magnitude of the oscillations of P vs. d, so this effect might be easier to observe experimentally in doped semiconductors.     

Surface morphology and Raman spectroscopy of thin layers of antimony and bismuth chalcogenides

The phonon spectra in thin layers of bismuth telluride and solid solutions of Bi_2–xSb_xTe_3–ySe_y of different composition, belonging to three-dimensional topological insulators, have been investigated by micro-Raman spectroscopy, and the morphology of an interlayer van der Waals (0001) surface in them has been studied by semicontact atomic force microscopy at room temperature. The analysis of the Raman spectra and the intensity ratio of active and inactive longitudinal optical modes depending on the composition, morphology of the interlayer surface, and thickness of the layers enabled the estimation of the effect of topological surface states of Dirac fermions, associated with the strengthening of the electron–phonon interaction as a result of resonance Raman scattering, and the identification of the compositions, in which the contribution of topological surface states becomes dominant.     

Study of supersolidity in the two-dimensional Hubbard–Holstein model

We derive an effective Hamiltonian for the two-dimensional Hubbard–Holstein model in the regimes of strong electron–electron and strong electron–phonon interactions by using a nonperturbative approach. In the parameter region where the system manifests the existence of a correlated singlet phase, the effective Hamiltonian transforms to a t₁ ? V ₁ ? V ₂ ? V ₃ Hamiltonian for hard-core-bosons on a checkerboard lattice. We employ quantum Monte Carlo simulations, involving stochastic-series-expansion technique, to obtain the ground state phase diagram. At filling 1∕8, as the strength of off-site repulsion increases, the system undergoes a first-order transition from a superfluid to a diagonal striped solid with ordering wavevector \(\vec{Q}\) = (π∕4, 3π∕4) or (π∕4, 5π∕4). Unlike the one-dimensional situation, our results in the two-dimensional case reveal a supersolid phase (corresponding to the diagonal striped solid) around filling 1∕8 and at large off-site repulsions. Furthermore, for small off-site repulsions, we witness a valence bond solid at one-fourth filling and tiny phase-separated regions at slightly higher fillings.     

Spin-polaron transport and magnetic phase diagram of iron monosilicide

The study of galvanomagnetic, magnetic, and magnetooptical characteristics of iron monosilicide in a wide range of temperatures (1.8–40 K) and magnetic fields (up to 120 kOe) has revealed the origin of the low-temperature sign reversal of the Hall coefficient in FeSi. It is shown that this effect is associated with an increase in the amplitude of the anomalous component of the Hall resistance ρ_H (the amplitude increases by more than five orders of magnitude with decreasing temperature in the range 1.8–20 K). The emergence of the anomalous contribution to ρ_H is attributed to the transition from the spin-polaron to coherent regime of electron density fluctuations in the vicinity of Fe centers and to the formation of nanosize ferromagnetic regions, i.e., ferrons (about 10 Å in diameter), in the FeSi matrix at T<T_C=15 K. An additional contribution to the Hall effect, which is observed near the temperature of sign reversal of ρ_H and is manifested as the second harmonic in the angular dependences ρ_H(?), cannot be explained in the framework of traditional phenomenological models. Analysis of magnetoresistance of FeSi in the spin-polaron and coherent spin fluctuation modes shows that the sign reversal of the ratio Δρ(H)/ρ accompanied by a transition from a positive (Δρ /ρ>0, T>T_m) to a negative (Δρ/ρ<0, T<T_m) magnetoresistance is observed in the immediate vicinity of the mictomagnetic phase boundary at T_m=7 K. The linear asymptotic form of the negative magnetoresistance Δρ/ρ ∝?H in weak magnetic fields up to 10 kOe is explained by the formation of magnetic nanoclusters from interacting ferrons in the mictomagnetic phase of FeSi at T<T_m. The results are used for constructing for the first time the low-temperature magnetic phase diagram of FeSi. The effects of exchange enhancement are estimated quantitatively and the effective parameters characterizing the electron subsystem in the paramagnetic (T>T_C), ferromagnetic (T_m<T< T_C), and mictomagnetic (T<T_m) phases are determined. Analysis of anomalies in the aggregate of transport, magnetic, and magnetooptical characteristics observed in the vicinity of H_m≈35 kOe at T<T_m leads to the conclusion that a new collinear magnetic phase with M∥H exists on the low-temperature phase diagram of iron monosilicide.