Energy Characteristics of Small Metal Clusters Containing Vacancies

Self-consistent calculations of spatial distributions of electrons, potentials, and energies of dissociation, cohesion, vacancy formation, and electron attachment, as well as the ionization potential of solid Al _N , Na _N clusters (N ≥ 254), and clusters containing a vacancy (N ≥ 12) have been performed using a model of stable jellium. The contribution of a monovacancy to the energy of the cluster, the size dependences of the characteristics, and their asymptotic forms have been considered. The calculations have been performed on the SKIT-3 cluster at the Glushkov Institute of Cybernetics, National Academy of Sciences of Ukraine (Rpeak = 7.4 Tflops).     

<Emphasis Type="Italic">M</Emphasis>α and <Emphasis Type="Italic">M</Emphasis>β X-ray emission spectra of Au atoms upon photoionization of <Emphasis Type="Italic">L</Emphasis> subshells

The structure and relative intensity of the Mα and Mβ X-ray fluorescence spectra of Au atoms are studied experimentally at the energies of absorbed photons both below and above the ionization thresholds of L subshells (Kα_{1, 2} radiation of Cr, Cu, and Mo). The M ₅ N and M ₄ N high-energy satellites are separated from the total spectral profiles and their relative intensities are determined. A model of the M emission is proposed that allows one to take into account the main channels of vacancy transfer from L to M subshells, which are responsible for the generation of double vacancy (M _{4, 5} N and M _{4, 5} O) and triple vacancy (M _{4, 5} N ², M _{4, 5} NO, and M _{4, 5} O ²) states. Comparison of the experimental relative intensities of separated M ₅ N and M ₄ N satellites excited by the Mo Kα_{1, 2} radiation with the calculated results indicates the correctness of the model used. The partial and total M emission cross sections of Au in the absorbed photon energy range of 5–30 keV are calculated. It is found that, in the photon energy region above the ionization threshold of the L ₃ subshell, our results noticeably differ from the data calculated by other authors. Possible reasons for these discrepancies are discussed.     

Ionization potential of a metal cluster containing vacancies

A consistent procedure for determining the ionization potential of a large metal cluster of radius R _{N, v} , consisting of N atoms and N _v vacancies, is proposed. The perturbation theory in small parameters R _v /R _{N, v} and L _v /R _v (Rv and L _v are average distance between vacancies and the length of electron scattering on vacancies, respectively) is constructed in the effective-medium approximation for the electron ground state energy. The effective vacancy potential profile, the electron scattering phase and length are calculated by the Kohn–Sham method for a macroscopic metal in the stable jelly model. The obtained analytical dependences can be useful to analyze the results of photoionization experiments and to determine the size dependence of the vacancy concentration, including that near the melting temperature.     

<Emphasis Type="Italic">Ab initio</Emphasis> theory of the electronic structure and spectra of impurity <Emphasis Type="Italic">nl</Emphasis> ions

The fundamentals of the theory of the electronic structure of impurity clusters and the results of numerical calculations for the iron-, lanthanum-, and actinium-group ions in Me⁺ⁿ: [L]_k clusters are presented. The effects of the interionic distance and ligands in the Me⁺ⁿ: [L]_k clusters on the electronic structure of the nl ^N and nl^N?1n′l′ configurations of the 3d, 4f, and 5f ions are considered. The correspondence between the optical and x-ray spectra of different impurity crystals is also analyzed.     

Phase diagrams of bosonic AB<Subscript>n</Subscript> chains

The AB_{N ?1} chain is a system that consists of repeating a unit cell withN siteswhere between the A and B sites there is an energy difference ofλ. Weconsidered bosons in these special lattices and took into account the kinetic energy, thelocal two-body interaction, and the inhomogenous local energy in the Hamiltonian. We foundthe charge density wave (CDW) and superfluid and Mott insulator phases, and constructedthe phase diagram for N =2 and 3 atthe thermodynamic limit. The system exhibited insulator phases for densitiesρ =α/N, with α being an integer. Weobtained that superfluid regions separate the insulator phases for densities larger thanone. For any N value, we found that for integer densitiesρ, thesystem exhibits ρ +1 insulator phases, a Mott insulator phase, and ρ CDW phases. Fornon-integer densities larger than one, several CDW phases appear.     

Vacancy defects in delafossite СuАlO<Subscript>2</Subscript>: First-principles calculations

Electronic properties and formation energies of vacancy defects in delafossite CuAlO₂ have been investigated by using the first-principles density functional theory. The band structures and density of states of various vacancy defects have been obtained and analyzed. The results show that the V _Cu systems with different charge states influence the type of conductivity. The introduced vacancy defects enhance the hybridization between O-2p and Cu-3d states, which is good for p-type conductivity. The calculated formation energies indicate that the Cu vacancy is relatively easy to form and it trends to have positive charge.     

Proximity effect of a superconductor on an antiferromagnetic metal

There should be two contributions to the pair breaking energy in an antiferromagnetic metal. The first, already discussed byde Gennes andSarma, is due to disorder on the magnetic sites. The second is a temperature dependent contribution from electron magnon scattering. This term is calculated for the temperature rangeT _N(J/μ)²?T?T _N and found to be of orderT ²/T _N. (T _N = Néel temperature,μ = Fermi energy,J = exchange coupling between conduction electrons and magnetic ions.)     

Creating Very True Quantum Algorithms for Quantum Energy Based Computing

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

Treatment of pairing in small systems by Green functions

A finite system of fermions with pairing interaction is treated by the Green function method. It is shown that a finite number of “bound pairs” must be assumed to get the correct properties of the system in that region of the interaction strength where the BCS-solution is incorrect. Also the difference betweenE ₀(N+2)?E ₀(N) andE ₀(N)?E ₀(N?2),E ₀(N) being the ground state energy of theN-particle system, has to be considered. The formulae derived give an interpolation between the region where perturbation theory applies and the region of validity of the BCS-equations.     

Vortex-antivortex oscillation and tunneling in Bose-Einstein condensates

We study interacting condensates in anisotropic traps. Employing a two-level mean-field theory, which is valid provided the interaction energy is much smaller than ?ω_x and ?ω_y and the number of particles N is much larger than unity, we see that even a small interaction can drastically modify the dynamics of the system as predicted by García-Ripoll et al. [Phys. Rev. Lett. 87, 140403 (2001)]. In the present work, we supplement the discussion of the previous work and point out the important role of coupling between population difference and phase difference between two p states in the x and y directions. We also explore the stability of the vortex state for small systems with N ～ O(1), for which the mean-field theory is inapplicable. We performed the full quantum mechanical calculations using up to six single-particle states and showed that, when N is comparable to unity, quantum tunneling between the vortex and antivortex states can occur even though the interaction coefficient is so large that the vortex-antivortex oscillation is prohibited within the mean-field theory.     

Method for determining the electron and positron work function from a metal containing vacancies

A method is proposed that combines self-consistent solutions for a monovacancy in metal without regard to the outer surface and the solution in the stable jelly model for metal with homogeneous volume and flat surface, but a lowered vacancy density due to the presence of a superlattice of vacancy voids with relative concentration c _v . When using c _v as a small parameter, all energy characteristics are expanded in a functional series. Zero expansion terms relate to defect-free metal, and linear in c _v corrections are expressed in terms of its characteristics. Exact formulas allowing the consideration of the effect of vacancies on the electron and positron work function are derived. Characteristics are calculated at various temperatures for Al and Na by the Kohn–Sham method. The method application to spherical clusters is briefly discussed.     

Spin observables in <Emphasis Type="Italic">np</Emphasis> elastic scattering in the energy range 200–600 MeV. Complete experiment

A survey of available experimental data on the measurement of spin observables in neutron-proton (np) elastic scattering in the neutron energy range 200–600 MeV is presented. Sixteen spin observables (the polarization of recoil particles P _0n00, the analyzing power A _00n0, the spin correlation parameters A _00nn , A _00ss , A _00sk , and A _00kk , the spin transfer parameters K _0nn0, K _0ss0, and K _0sk0, the depolarization parameters D _0n0n , D _0s0s , and D _0s0k , and the three-spin parameters N _0nkk , N _0skn , N _0ssn , and N _0sns for energies of 200–590 MeV and scattering angles in the center of mass system of 60°–164°) were studied in experiments using polarized neutron beams and polarized proton targets at the Paul Scherrer Institute. The results of these investigations present a complete set of precision data on np elastic scattering which, along with the complete set of data for proton-proton (pp) elastic scattering obtained earlier, provides a basis for unambiguous determination of the amplitudes of the scattering matrix for nucleon-nucleon (NN) elastic scattering for the channel with the isotopic spin I = 0 and makes it possible to describe NN interaction in a model-independent way.     

Reciprocal Time Relation of Noncolliding Brownian Motion with Drift

We consider an N-particle system of noncolliding Brownian motion starting from x ₁≤x ₂≤…≤x _N with drift coefficients ν _j , 1≤j≤N satisfying ν ₁≤ν ₂≤…≤ν _N . When all of the initial points are degenerated to be zero, x _j =0, 1≤j≤N, the equivalence is proved between a dilatation with factor 1/t of this drifted process and the noncolliding Brownian motion starting from ν ₁≤ν ₂≤…≤ν _N without drift observed at reciprocal time 1/t, for arbitrary t>0. Using this reciprocal time relation, we study the determinantal property of the noncolliding Brownian motion with drift having finite and infinite numbers of particles.     

Study of the atom-phonon coupling model for (SC) partition function: first order phase transition for an infinite linear chain

In spin-conversion (SC) compounds containing molecules organized around an iron (II) ion the fundamental level of the ion is low spin (LS), S = 0, and its first excited one is high spin (HS), S = 2. This energy diagram is due to the ligands field interaction on 3d electrons and to the spin pairing energy. Heating the compound increases the magnetic susceptibility which corresponds to a change of populations of both levels and consequently a change of spin value of the molecules. This mechanism, called spin conversion (SC), can be accompagnied by thermal hysteresis observed by studying magnetic susceptibility or high spin fraction. In that case one considers that the (SC) takes place through a first-order phase transition due to intermolecular interactions. In the atom-phonon coupling model the molecules are considered as two-level systems, or two-level atoms, and it is assumed that the elastic force constant value of the spring which links two atoms first neighbours is depending on the electronic states of both atoms. In this study we calculate the partition function of a linear chain of N atoms (N ≤ 16) and we describe the role of phonons and that of the parameter Δ which corresponds to the distance in energy between both levels. The chain free-energy function is F _atph . We introduce for the chain a free-energy function defined by the set (F _HS , F _LS , F _barr ) and we show that F _atph tends towards the previous set when N → ∞. The previous set allows to describe a first order phase transition between a (LS) phase and a (HS) one. At the crossing point between the function F _LS and F _HS , and around this point, there is an intermediate free-energy barrier which prevents the chain to change phase which can lead to thermal hysteresis. The energy gap between the free-energy function F _atph and that defined by the set (F _HS , F _LS , F _barr ) is small. So we can expect that a nanoparticule takes for free-energy function that defined by the set and then displays a thermal hysteresis.     

Exchange Bias in Layered GdBaCo<Subscript>2</Subscript>O<Subscript>5.5</Subscript> Cobaltite

It is established that excess oxygen content δ influences the exchange bias (EB) in layered GdBa-Co₂O_{5 + δ} cobaltite. The EB effect arises in p-type (δ > 0.5) cobaltite and disappears in n-type (δ < 0.5) cobaltite. The main parameters of EB in GdBaCo₂O_5.52(2) polycrystals are determined, including the field and temperature dependences of EB field H _EB , blocking temperature T _B , exchange coupling energy J _i of antiferromagnet–ferromagnet (AFM–FM) interface, and dimensions of FM clusters. The training effect inherent in systems with EB has been studied. The results are explained in terms of exchange interaction between the FM and AFM phases. It is assumed that the EB originates from the coexistence of Co³⁺ and Co⁴⁺ ions that leads to the formation of monodomain FM clusters in the AFM matrix of cobaltite.     

Density functional study of $$\hbox {AgScO}_2$$: Electronic and optical properties

Dielectric relaxation studies of binary (jk) polar mixtures of tetrahydrofuran with N-methyl acetamide, N,N-dimethyl acetamide, N-methyl formamide and N,N-dimethyl formamide dissolved in benzene(i) for different weight fractions (w _{j k} ’s) of the polar solutes and mole fractions (x _j ’s) of tetrahydrofuran at 25 ^°C are attempted by measuring the conductivity of the solution under 9.90 GHz electric field using Debye theory. The estimated relaxation time (τ _{j k} ’s) and dipole moment (μ _{j k} ’s) agree well with the reported values signifying the validity of the proposed methods. Structural and associational aspects are predicted from the plot of τ _{j k} and μ _{j k} against x _j of tetrahydrofuran to arrive at solute–solute (dimer) molecular association upto x _j =0.3 of tetrahydrofuran and thereafter solute–solvent (monomer) molecular association upto x _j =1.0 for all systems except tetrahydrofuran + N,N-dimethyl acetamide.     

High-resolution X-ray emission <Emphasis Type="Italic">M</Emphasis>α and <Emphasis Type="Italic">M</Emphasis>β spectra of Bi atoms

The structure and relative intensity of x-ray fluorescence Mα and Mβ spectra of Bi atoms have been studied experimentally under excitation by Cr and Cu Kα_1,2 radiation. It has been found that observed short-wavelength satellites are mostly caused by the radiative transitions M ₅ N-N _6,7 N (M ₅ N satellites) and M ₄ N-N ₆ N (M ₄ N satellites), whereas the transitions M ₅ O-N _6,7 O and M ₄ O-N ₆ O are overlapped with the profiles of x-ray diagram Mα_1,2 and Mβ lines and are not observed as individual structures. The M ₅ N and M ₄ N satellites have been separated from total spectral profiles, and the relative intensities of such groups of lines have been determined. A model has been proposed for calculation of emission cross sections of the M ₄ N and M ₄ N satellites, as well as the Mα_1,2 lines along with the M ₅ O satellites and the Mβ line with the M ₄ O satellites. The model takes into account main channels of generation and migration of vacancies in M subshells connected with the Coster-Kronig transitions M _i -M _j N and M _i -M _j O, radiative transitions M _i -M _j and M _i -N _j , and shaking processes upon production of the M _i vacancy, as well as with cascades of such processes. Comparison of experimental values of the relative intensity of the separated satellites with calculated results indicates the correctness of the model used.     

Correlation of the molecular structure of discotic nematic liquid crystals with their orientational order and specific features of the nematic-isotropic phase transition

The orientational order parameter S of molecules in high-temperature discotic nematic liquid-crystal phases of triphenylene derivatives is investigated as a function of the length of side flexible molecular chains at different temperatures. It is established that the orientational order parameters S in the range of the transition from the nematic phase to the isotropic liquid phase (the N _D -I transition) are smaller than those predicted from the molecular-statistical theory and computer simulation. It is shown that the N _D -I transition is close to both the isolated Landau point and the tricritical point (regardless of the chemical structure of the molecules and the anisotropy of dispersion intermolecular interactions). Consistent explanations are offered for a number of experimental findings, such as the anomalously small changes in the enthalpy and entropy upon the N _D -I transition (as compared to those revealed upon the N-I transition in calamitic nematic liquid crystals), the anomalously strong response of the isotropic phase of discotic nematic liquid crystals to external fields (thermodynamically conjugate to the order parameter S) and the long relaxation times of this response, and the formation of cybotactic discotic molecular clusters in the isotropic phase in the vicinity of the N _D -I transition.     

Neutral Particle Motion around a Schwarzschild Black Hole in Modified Gravity

We investigate circular motion of neutral test particles on equatorial plane near a black hole in scalar-tensor-vector gravity. We consider three cases (i) α < G/G_N (ii) α = G/G_N and (iii) α > G/G_N to find the regions where motion can exist. The corresponding effective potential, energy, angular momentum and center of mass energy are evaluated. Further, we define four different cases for α > G/G_N and identify stable and unstable regions of circular orbits. It is found that circular orbits having zero angular momentum exist at r = αGNM due to repulsive gravity effects. We conclude that the structure of stable regions for α < G/G_N as well as α = G/G_N case is completely different from that of α > G/G_N.