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.     

Critical temperature of metallic hydrogen sulfide at 225-GPa pressure

The Eliashberg theory generalized for electron—phonon systems with a nonconstant density of electron states and with allowance made for the frequency behavior of the electron mass and chemical potential renormalizations is used to study T _c in the SH₃ phase of hydrogen sulfide under pressure. The phonon contribution to the anomalous electron Green’s function is considered. The pairing within the total width of the electron band and not only in a narrow layer near the Fermi surface is taken into account. The frequency and temperature dependences of the complex mass renormalization ReZ(ω), the density of states N(ε) renormalized by the electron—phonon interactions, and the electron—phonon spectral function obtained computationally are used to calculate the anomalous electron Green’s function. A generalized Eliashberg equation with a variable density of electron states has been solved. The frequency dependence of the real and imaginary parts of the order parameter in the SH₃ phase has been obtained. The value of T _c ≈ 177 K in the SH₃ phase of hydrogen sulfide at pressure P = 225 GPa has been determined by solving the system of Eliashberg equations.     

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.     

A first-principle study on the phase transition,electronic structure,and mechanical properties of three-phase ZrTi<Subscript>2</Subscript> alloy under high pressure*

We employed density-functional theory (DFT) within the generalized gradient approximation(GGA) to investigate the ZrTi₂ alloy, and obtained its structural phase transition,mechanical behavior, Gibbs free energy as a function of pressure, P-V equation of state,electronic and Mulliken population analysis results. The lattice parameters andP-V EOS for α, β and ω phases revealed by ourcalculations are consistent with other experimental and computational values. The elasticconstants obtained suggest that ω-ZrTi₂ and α-ZrTi₂ are mechanically stable, and that β-ZrTi₂ is mechanically unstableat 0 GPa, but becomes more stable with increasing pressure. Our calculated resultsindicate a phase transition sequence of α → ω → β forZrTi₂. Both thebulk modulus B and shear modulus G increase linearly withincreasing pressure for three phases. The G/B values illustrated goodductility of ZrTi₂alloy for three phases, with ω<α<β at0 GPa. The Mulliken population analysis showed that the increment of d electron occupancystabilized the β phase. A low value for B '₀ is the feature of EOS for ZrTi₂ and this softness in the EOS isrepresentative of pressure induced s-d electron transfer.     

Neutron investigations of the magnetic properties of Fe<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Mn<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>S under pressure up to 4.2 GPa

Fe _x Mn_1?x S belongs to the group of strong electron correlations compounds MnO. We present here experimental results for the antiferromagnetic iron–manganese sulfide system, based on X-ray and neutron diffraction studies. The neutron diffraction investigations were carried out at ambient conditions and at hydrostatic pressures up to 4.2 GPa in the temperature range from 65 to 300 K. Our results indicate that the Néel temperature of α-MnS increases up to room temperature by applying chemical (x _Fe) or weak hydrostatic pressure P. In Fe_0.27Mn_0.73S, the Néel temperature increases from 205(2) K (P = 0 GPa) to 280(2) K (P = 4.2 GPa) and the magnetization at 100 K decreases by a factor of 2.5 when the hydrostatic pressure increases from 0 to 4.2 GPa.     

The electronic structure and optical and magnetooptical properties of the CaCo<Subscript>2</Subscript> compound synthesized at a high pressure: Experiment and theory

The optical properties (the real ε₁ and imaginary ε₂ permittivity parts, optical conductivity σ, and reflectivity R) of the new ferromagnetic compound CaCo₂ in the Laves cubic phase (C15) synthesized at a pressure of 8.0 GPa were studied over the spectral range ?ω = 0.2–9 eV. The field and spectral (?ω = 0.5–4.2 eV) dependences of the equatorial Kerr effect were determined. The electronic structure and optical characteristics of CaCo₂ were calculated using the electron density functional theory by the linearized augmented-plane-wave method. The main band structure parameters of the compound were determined. The experimental and theoretical σ(ω) and R(ω) dependences were in satisfactory agreement with each other. The formation of the main absorption bands was found to be caused by the (p,d → d,p)-type electronic transitions related to the cobalt and calcium atoms. The exchange splitting of the 3d band of CaCo₂ was estimated, 2Δ_exc ～ (1–1.3) eV.     

Electronic and optical properties of Fe<Subscript>2</Subscript>SiO<Subscript>4</Subscript> under pressure effect: ab initio study

We report first-principles studies the structural, electronic, and optical properties of the Fe₂SiO₄ fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe₂SiO₄ fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.     

Multiphonon relaxation in fluoride and ternary sulfide laser crystals with neodymium ions

It is shown that, in ternary sulfide crystal matrices, in contrast to fluoride matrices with similar phonon spectra, the multiphonon relaxation rate as a function of the number p _eff of “effective phonons” (the energy gap ΔE _min between the J′ and J levels of the Nd³⁺ ion) has a steep slope, which does not decrease with increasing p _eff. This indicates that, compared to fluoride crystals, the multiphonon relaxation rate of mid-IR transitions (in the range 4–5 μm) in ternary sulfide matrices sharply decreases, by three to four orders of magnitude.     

Branches of zero sound excitations in asymmetric nuclear matter: The dependence on density

Results from calculating zero sound excitations in isospin asymmetric nuclear matter are presented. A polarization operator constructed in the random phase approximations is used in the calculations. Three branches of the complex solutions ω_sτ(k), τ = p,n,np are presented. The type of branch depends on that of the considered branch damping. An imaginary part of the solution corresponds to the damping of collective excitations due to mixing with the background of noninteracting (1) proton particle–hole pairs (ω _sp (k)), (2) neutron particle–hole pairs (ω _sn (k)), and (3) both proton and neutron particle–hole pairs (ω _snp (k)). The behavior of the solutions upon variations in density depends on the value of the asymmetry parameter.     

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.     

Stable structure of metallic hydrogen at a pressure of 500 GPa

The structural, electron, phonon, and other characteristics of the metallic normal phase of hydrogen at a pressure of 500 GPa are calculated by an ab initio mathematical simulation. It is shown that metallic hydrogen having a lattice with the I41/amd symmetry is a stable phase at a high hydrostatic compression pressure. The resulting structure has the spectrum of phonons stable with respect to the decay.     

On the energy transport velocity in a dissipative medium

An exact definition of the group velocity v _g is proposed for a wave process with arbitrary dispersion relation ω = ω′(k) + iω″(k). For the monochromatic approximation, a limit expression v _g (k) is obtained. A condition under which v _g (k) takes the form of the Kuzelev–Rukhadze expression [1] dω′(k)/dk is found. In the general case, it appears that v _g (k) is defined not only by the dispersion relation ω(k), but also by other elements of the initial problem. As applied to the dissipative medium, it is shown that v _g (k) defines the field energy transfer velocity, and this velocity does not exceed thee light speed in vacuum. An expression for the energy transfer velocity is also obtained for the case where the dispersion relation is given in the form k = k′(ω) + ik″(ω) which corresponds to the boundary problem.     

“Negative” gap in the spectrum of localized states of (In<Subscript>2</Subscript>O<Subscript>3</Subscript>)<Subscript>0.9</Subscript>(SrO)<Subscript>0.1</Subscript>

The reflection R(?ω), transmission t(?ω), absorption α(?ω), and refraction n(?ω) spectra of polycrystalline In₂O₃–SrO samples with low optical transparency, which contain In₂O₃ and In₂SrO₄ crystallites with In₄SrO_{6 + δ} interlayers, are examined. In the region of small ?ω values, the reflection coefficient decreases as the resistance of samples saturated with oxygen increases. Spectral dependences n(?ω) and α(?ω) are calculated using the classical electrodynamics relations. The results are compared to the data based on the t(?ω) spectra. The calculated absorption spectra are interpreted within the model with an overlap of tails of the density of states in the valence band and in the conduction band. A “negative” gap E _gn in the density of states with a width from–0.12 to–0.47 eV is formed in highly disordered samples in this model. It is demonstrated that the high density of defects and the band of deep acceptor states of strontium in the major matrix In₂O₃ phase are crucial to tailing of the absorption edge and its shift toward lower energies. The direct gap E _gd = 1.3 eV corresponding to the In₂SrO₄ phase is determined. The energy band diagram and the contribution of tunneling, which reduces the threshold energy for interband optical transitions, are discussed.     

Generalized Drude scattering rate from the memory function formalism: an independent verification of the Sharapov-Carbotte result

An explicit perturbative computation of the Mori’s memory function was performed by Götzeand Wölfle (GW) to calculate generalized Drude scattering (GDS) rate for the case ofelectron-impurity and electron-phonon scattering in metals by assuming constant electronicdensity of states at the Fermi energy. In the present investigation, we go beyond thisassumption and extend the GW formalism to the case in which there is a gap around theFermi surface in electron density of states. The resulting GDS is compared with a recentone by Sharapov and Carbotte (SC) obtained through a different route. We find goodagreement between the two at finite frequencies. However, we find discrepancies in the dcscattering rate. These are due to a crucial assumption made in SC namely ω ? | Σ(?+ ω) ? Σ^?(?)|. No such high frequency assumption is made in the memory functionbased technique.     

Quantum-Chemical Simulation of the Solvent Effect on Spontaneous Emission of Singlet Oxygen

A molecular simulation of the solvent effect on radiative rate constant k _r of singlet oxygen is carried out. This study included a search for the most probable conformations of the complexes of molecules of singlet oxygen and ten solvents and calculation of dipole moments M of transitions a¹Δ _g –b¹Σ _g ⁺ (M _a–b ) and a¹Δ _g –X³Σ _g ^- (M _a–X ) of the oxygen molecule for them. Averaging of M _a–b by conformations, taking into account the probability of their formation for complexes without atoms with a large atomic number (Cl, S), yields values that, as a rule, correlate well with the behavior of k _r in the experiment. Taking into account the possibility of decreasing the distance (compared to equilibrium) between molecules in a collision complex at room temperature made it possible to achieve satisfactory agreement of the calculated and experimental data also for complexes with CCl₄, C₂Cl₄, and CS₂. The obtained data indicate that a number of factors affect k _r . The correlation of k _r with molecular polarizability in a number of cases is due, on the one hand, to its effect on the strength of dispersion interactions in the complex and, on the other hand, to the fact that it to some extent reflects the position of the upper filled orbitals of the solvent molecule. Both factors affect the degree of mixing of the π orbitals of the singlet oxygen molecule with the orbitals of the solvent molecule, which, as was found earlier, facilitates the activation of the a¹Δ _g –b¹Σ _g ⁺ transition and the borrowing of its intensity by the a¹Δ _g –X³Σ _g ^- transition.     

Bond-breaking excitations with diverging coupling matrix of response density functional theory from highest-level functionals

Bond-breaking excitations ω _α are the problematic case of adiabatic time-dependent density functional theory (TDDFT). The calculated ω _α erroneously vanishes with the bond elongation, since the Hartree-exchange-correlation kernel and the corresponding response coupling matrix K of standard approximations lack the characteristic divergence in the dissociation limit. In this paper an approximation for K is proposed constructed from the highest-level functionals, in which both occupied and virtual Kohn-Sham orbitals participate with the weights w _p . The latter provide the correct divergence of K in the limit of dissociating two-electron bond. The present K brings a decisive contribution to the energy of the ¹Σ _u ⁺ in the prototype H₂ molecule calculated for various H-H separations. At shorter separations it improves ω _α compared to the zero-order TDDFT estimate, while at the largest separation it reproduces near-saturation of the reference excitation energy.     

Heat capacity and velocity of sound in the YbMgCu<Subscript>4</Subscript> “light” heavy-fermion system

This paper reports on a measurement of the heat capacity at constant pressure (C _p ) in the temperature range 3–320 K and the sound velocity (v) at 77 K for the “light” heavy-fermion compound YbMgCu₄. The present experimental data on C _p and v of YbMgCu₄, combined with our earlier phonon thermal conductivity data for YbMgCu₄ in the range 5–300 K, have been used to calculate the phonon mean free path l in this compound. The temperature dependence of l obtained is found to be characteristic of classical amorphous materials.     

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.     

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.     

Messung derL-Auger-, Fluoreszenz- und Coster-Kronig-Ausbeuten von Gold

An apparatus is described, with which, for the first time, the spectra of Augere-lectrons and of X-rays, produced by the impact of electrons, were measured simultaneously. The electron spectrometer was a magnetic 180°-spectrometer with a half-width of 0·5%. The X-ray spectrometer was a NaJ-crystal with a photomultiplier. The electron- and the X-rays were produced in metallic foils of a thickness of 50 Å by the impact of 55-keV-electrons. The knownK-fluorescence-yields of copper and selenium were used to determine the various yields for theL-shells of gold. TheL-fluorescence-yields areω _L1 =0·08±0·01;ω _L2 =0·26±0·03;ω _L3 =0·24±0·02.