Electronic structure of BN nanotubes with intrinsic defects NB and BN and isoelectronic substitutional impurities PN, AsN, SbN, InB, GaB, and AlB

The effect of intrinsic defects and isoelectronic substitutional impurities on the electronic structure of boron-nitride (BN) nanotubes is investigated using a linearized augmented cylindrical wave method and the local density functional and muffin-tin approximations for the electron potential. In this method, the electronic spectrum of a system is governed by a free movement of electrons in the interatomic space between cylindrical barriers and by a scattering of electrons from the atomic centers. Nanotubes with extended defects of substitution N_B of a boron atom by a nitrogen atom and, vice versa, nitrogen by boron B_N with one defect per one, two, and three unit cells are considered. It is shown that the presence of such defects significantly affects the band structure of the BN nanotubes. A defect band π(B, N) is formed in the optical gap, which reduces the width of the gap. The presence of impurities also affects the valence band: the widths of s, sp, and p_π bands change and the gap between s and sp bands is partially filled. A partial substitution of the N by P atoms leads to a decrease in the energy gap, to a separation of the Ds(P) band from the high-energy region of the s(B, N) band, as well as to the formation of the impurity Dπ(P) and Dπ*(P) bands, which form the valence-band top and conduction-band bottom in the doped system. The influence of partial substitution of N atoms by the As atom on the electronic structure of BN nanotubes is qualitatively similar to the case of phosphorus, but the optical gap becomes smaller. The optical gap of the BN tubule is virtually closed due to the effect of one Sb atom impurity per translational unit cell, in contrast to the weak indium-induced perturbation of the band structure of the BN nanotube. Introduction of the one In, Ga or Al atom per three unit cells of the (5, 5) BN nanotube results in 0.6 eV increase of the optical gap. The above effects can be detected by optical and photoelectron spectroscopy methods, as well as by measuring electrical properties of the pure and doped BN nanotubes. They can be used to design electronic devices based on BN nanotubes.     

Atomic and electronic structures and thermal stability of boron-nitrogen nanopeapods: B<Subscript>12</Subscript>N<Subscript>12</Subscript> fullerenes in BN nanotubes

The atomic structures, energies of formation, electronic structures, and thermal stabilities (in the temperature range T = 0–3000 K) of novel hybrid boron-nitrogen nanostructures (so-called nanopeapods B₁₂N₁₂@BN-NT) are simulated using the self-consistent density functional tight-binding (DFTB) method. The B₁₂N₁₂@BN-NT nanopeapods are regular linear ensembles of B₁₂N₁₂ boron-nitrogen fullerenes encapsulated in boron-nitrogen nanotubes (BN-NT), such as the (14, 0) nonchiral zigzag BN nanotubes, the (8, 8) nonchiral armchair BN nanotubes, and the (12, 4) chiral BN nanotubes.     

Formation of lithium-like boron and nitrogen ions in the <Superscript>4</Superscript><Emphasis Type="Italic">P</Emphasis><Subscript>5/2</Subscript> state in gaseous media

We experimentally determined the fraction of α_v of lithium-like boron B²⁺ and nitrogen N⁴⁺ ions in the ⁴ P _5/2 state having a velocity of 3.6 au that are formed upon capture of two (α₂) electrons by hydrogen-like B⁴⁺ and N⁶⁺ ions and upon capture of one (α₁) electron by helium-like (1s2s)^1,3 S metastable B³⁺ and N⁵⁺ ions in gaseous media (H₂, He, N₂, Ar), as well as upon passage through a celluloid film. In light-element media (H₂, He), α₂ increases proportional to the target thickness T _g and reaches a maximum at T _g ≈ 10¹⁶ atom/cm² (for B ions, α₂ ≈ 0.2 in H₂ and α₂ ≈ 0.4 in He). For boron and nitrogen ions passing through thin layers of heavier gases (N₂, Ne), α₂ depends considerably more weakly on T _g , and, in Ar, becomes practically constant. It is assumed that, since hydrogen and helium do not contain electrons with parallel spins, autoionizing lithium-like ions are formed as a result of successive (one by one) capture of electrons, whereas, in the heavier gases, simultaneous capture of two electrons predominates. At T _g ～ 10¹⁵ atom/cm², the fraction α₁ of boron ions is the highest in He, ～0.15, and the lowest in Ar, ～0.07, being in qualitative agreement with calculations.     

Influence of isoelectronic impurities on the electronic structure of BN nanotubes

Via the example of a (5, 5) boron-nitrogen armchair nanotube, the influence of isoelectronic substitutional impurities on the electronic structure of BN nanotubes has been investigated with the use of linear augmented cylindrical waves. The treatment is based on the local density approximation and the muffin-tin approximation for the electron potential. In this method, the electronic spectrum of a system is governed by the free motion of electrons in the interatomic space between cylindrical barriers and the electron scattering on atomic centers. It has been found that the substitution of one atom of N by P leads to the splitting of all twofold degenerate bands by 0.2 eV on average, a decrease in the energy gap from 3.5 to 2.8 eV, the separation of the s(P) band from the high-energy region of the s(B, N) band, as well as to the formation of the impurity π(P) and π*(P) bands, which form the valence-band top and conduction-band bottom in the doped system. The influence of an As atom on the electronic structure of (5, 5) BN nanotubes is qualitatively similar to the case of phosphorus, but the energy gap is smaller by 0.5 eV. The optical gap in the nanotubes is closed due to the effect of the Sb atom impurity. A substitution of one B atom by an Al atom results in the strong perturbation of the band structure and the energy gap in this case is only 1.6 eV in contrast to the weak indium-induced perturbation of the band structure of the BN nanotube. In the latter case, the energy gap is 2.9 eV. The above effects can be detected by the optical and photoelectron spectroscopy methods, as well as by measuring the electrical properties of the nanotubes. They can be used to create electronic devices based on boron-nitrogen nanotubes.     

Electronic structure of crystal-forming fulborenes B<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>N<Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>

A general approach is formulated to the design of crystal-forming fullerene-like clusters X _n Y _n from which zeolite-like covalent crystals based on IV-IV, III-V, and II-VI binary semiconductor compounds with diamond-like sp ³ bonds can be constructed and synthesized by means of copolymerization through faces. A number of the smallest sized crystal-forming boron nitride clusters are constructed, such as the B₁₂N₁₂, B₁₆N1₆, B₁₈N₁₈, B₂₄N₂₄, B₃₆N₃₆, and B ₆₀N₆₀ fulborenes. The optimized configurations, electronic structures, charge transfers, band gaps, total energies, cohesive energies, and electron density maps of the clusters are calculated using the spin-restricted Hartree-Fock method in the 6–31G basis set. Comparative calculations of the B₆₀N₆₀ fulborene with the use of the density functional theory method have demonstrated that the spin-restricted Hartree-Fock method in the 6–31G basis set is optimum from the standpoint of the accuracy and efficiency.     

New boron barrelenes and tubulenes

The structure of a new class of boron nanostructures—barrelenes and tubulenes—based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B₈₀. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C _5v symmetry) and a metal (D _5h symmetry).     

Simulation of the structural,electronic, and magnetic properties of Fe<Subscript>3</Subscript>C<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>B<Subscript>x</Subscript> borocementites

The structural, electronic, and magnetic properties and the enthalpy of formation of iron borocementites Fe₃C_1?x B_x (x= 0, 0.25, 0.50, 0.75, 1.00) are analyzed using ab initio calculations in the framework of the electron density functional theory. It is found that the unit cell parameter a of the orthorhombic lattice increases linearly and the parameters b and c decrease as the boron concentration increases. The density of states at the Fermi level changes only slightly, and the main variations in the band structure occur in the region of the bottom of the valence bands. The magnetic moment of the iron atoms and the total magnetization and stability of the Fe₃C_1?x B_x phases increase linearly with an increase in the boron concentration.     

Signature splitting in two quasiparticle rotational bands of <Superscript>180,182</Superscript>Ta

The signature splittings in K^π = 1 ⁺: 7 /2[404] _π?9 /2[624] _ν, K^π = 0^?: 9 /2[514] _π?9 /2[624] _ν bands of ¹⁸⁰Ta and K^π = 0^?: 7 /2[404] _π?7 /2[503] _ν, K^π = 1^?: 5 /2[402] _π?3 /2[512] _ν, K^π = 1⁺: 7 /2[404] _π?9 /2[624] _ν bands of ¹⁸²Ta are analysed within the framework of two-quasiparticle rotor model. The phase as well as magnitude of the experimentally observed signature splitting in K^π = 1⁺ band of ¹⁸⁰Ta, which could not be explained in earlier calculations, is successfully reproduced. The conflict regarding placement of a 12 ⁺ level in K^π = 1 ⁺: 7 /2 ⁺[404] _π?9 /2 ⁺[624] _ν ground-state rotational band of ¹⁸⁰Ta is resolved and tentative nature of K^π = 0^?: 7 /2[404] _π?7 /2[503] _ν, K^π = 1⁺: 7 /2[404] _π?9 /2[624] _ν bands observed in ¹⁸²Ta is confirmed. As a future prediction for experimentalists, these two-quasiparticle structures observed in ¹⁸⁰Ta and ¹⁸²Ta are extended to higher spins.     

Using a chiral anomaly to determine the number of colors

The N_c dependence of PPPγ vertices, where P is a pseudoscalar meson and N_c is the number of colors, is analyzed with allowance for the N_c dependence of the quark charges. It is shown that the reactions Kγ → Kπ and π^±γ → π^±η and the decay η → π⁺π^?γ are the best processes for determining N_c. The cross section σ(π^?γ → π^?η) as measured by using the VES facility at IHEP agrees with the value of N_c=3.     

Nonchiral BN Haeckelite nanotubes

A new class of boron-nitrogen (BN) nanotubes composed of tetragons, pentagons, hexagons, heptagons, and octagons is considered. By analogy with carbon nanotubes of the same topological structure, these nanotubes were called Haeckelites. The geometry, energetics, and electronic properties were studied in detail for two regular mutual arrangements of the polygons. It was found that Haeckelite nanotubes are dielectrics with the energy gap E_g = 3.24–4.09 eV. As the nanotube diameter increases, the energy gap E_g decreases, approaching the value for the corresponding planar Haeckelite layer. The ground-state energy of the Haeckelite BN nanotubes is 0.3 eV/atom higher than that of well-known hexagonal BN nanotubes.     

Estimating of CP-violation in <Emphasis Type="Italic">B</Emphasis><Superscript>0</Superscript>→ψ(2<Emphasis Type="Italic">S</Emphasis>)π<Superscript>0</Superscript> decay

I present estimates of CP-violating asymmetries in the non-leptonic charmonium two-body B⁰→ψ(2S)π⁰ decay and the same decays of B⁺→ψ(2S)π⁺ and B⁺→ψ(2S)K⁺ These estimates are based on QCD and improved QCD factorization approach making use of next-to-leading order (NLO) contributions. The CP-violating asymmetry for B⁰→ψ(2S)π⁰ decay is not available, according to the same calculations, it is expected if it can be measured in the future its value will be S_ψ(2S)π0(B⁰ → ψ(2S)π⁰)= 0.662 ± 0.197 and C_ψ(2S)π0(B⁰ → ψ(2S)π⁰)= 0.024 ± 0.007.     

Radiative decays at LHCb

Precise measurements on rare radiative B decays are performed with the LHCb experiment at LHC. The LHCb results regarding the ratio of branching fractions for two radiative decays, B ⁰ → K ^*0 γ and B _s → ?γ, the direct CP asymmetry in B ⁰ → K ^*0 γ decay channel and the observation of the photon polarization in the B ^± → K ^±π^?π^± γ decay, are included. The first two measurements were performed in 1 fb^–1 of pp collisions data and the third one in 3 fb^–1 of data, respectively.     

Phenomenology of light- and strange-quark simultaneous production at high energies

This letter presents an extension of EPL116(2017)62001 to light- and strange-quark nonequilibrium chemical phase-space occupancy factors (γ_q,s). The resulting damped trigonometric functionalities relating γ_q,s to the nucleon-nucleon center-of-mass energies (\(\sqrt {{s_{NN}}} \)) looks very similar except different coefficients. The phenomenology of the resulting γ_q,s(\(\sqrt {{s_{NN}}} \)) describes a rapid decrease at \(\sqrt {{s_{NN}}} \) ? 7GeV followed by a faster increase up to ~20 GeV. Then, both γ_q,s become nonsensitive to \(\sqrt {{s_{NN}}} \). Although these differ from γ _s (\(\sqrt {{s_{NN}}} \))obtained at γ _q (\(\sqrt {{s_{NN}}} \))=1, various particle ratios including K⁺/π⁺, K^?/π^?, Λ/π^?, Λ?/π^?, Ξ⁺/π⁺, and Ω/π^?, can well be reproduced, as well. We conclude that γ_q,s(\(\sqrt {{s_{NN}}} \)) should be instead determined from fits of various particle yields and ratios but not merely from fits to the particle ratio K⁺/π⁺.     

Effect of doping by boron,carbon, and nitrogen atoms on the magnetic and photocatalytic properties of anatase

The effect of doping of titanium dioxide with the anatase structure by boron, carbon, and nitrogen atoms on the magnetic and optical properties and the electronic spectrum of this compound has been investigated using the ab initio tight-binding linear muffin-tin orbital (TB-LMTO) band-structure method in the local spin density approximation explicitly including Coulomb correlations (LSDA + U) in combination with the semiempirical extended Hückel theory (EHT) method. The LSDA + U calculations of the electronic structure, the imaginary part of the dielectric function, the total magnetic moments, and the magnetic moments at the impurity atoms have been carried out. The diagrams of the molecular orbitals of the clusters Ti₃ X (X = B, C, N) have been calculated and the pseudo-space images of the molecular orbitals of the clusters have been constructed. The effect of doping on the nature and origin of photocatalytic activity in the visible spectral range and the specific features of the generation of ferromagnetic interactions in doped anatase have been discussed based on the analysis of the obtained data. It has been shown that, in the sequence TiO_{2 ? y} N _y → TiO_{2 ? y} C _y → TiO_{2 ? y} B _y (y = 1/16), the photocatalytic activity can increase with the generation of electronic excitations with the participation of impurity bands. The calculated magnetic moments for boron and nitrogen atoms are equal to 1 μ_B, whereas the impurity carbon atoms are nonmagnetic.     

Effect of <Emphasis Type="Italic">Z′</Emphasis>-mediated flavor-changing neutral current on <Emphasis Type="Italic">B</Emphasis> → <Emphasis Type="Italic">ππ</Emphasis> decays

We study the effect of Z′-mediated flavor-changing neutral current on the B → ππ decays. The branching ratios of these decays can be enhanced remarkably in the nonuniversal Z′ model. Our estimated branching ratios B(B ⁰ → π ⁰ π ⁰) are enhanced significantly from their standard model (SM) value. For g′/g = 1, the branching ratios B(B ⁰ → π ⁰ π ⁰) are very close to the recently observed experimental values and for higher values of g′/g branching ratios are more. Our calculated branching ratios B(B ⁰ → π ⁺ π ^?) and B(B ⁺ → π ⁺ π ⁰) are also enhanced from the SM value as well as the recently observed experimental values. These enhancements of branching ratios from their SM value give the possibility of new physics.     

Projected Shell Model Description of Positive Parity Band of <Superscript>130</Superscript>Pr Nucleus

Theoretical investigation of positive parity yrast band of odd-odd ¹³⁰Pr nucleus is performed by applying the projected shell model. The present study is undertaken to investigate and verify the very recently observed side band in ¹³⁰Pr theoretically in terms of quasi-particle (qp) configuration. From the analysis of band diagram, the yrast as well as side band are found to arise from two-qp configuration πh _11/2???νh _11/2. The present calculations are viewed to have qualitatively reproduced the known experimental data for yrast states, transition energies, and B(M1) / B(E2) ratios of this nucleus. The recently observed positive parity side band is also reproduced by the present calculations. The energy states of the side band are predicted up to spin 25⁺, which is far above the known experimental spin of 18⁺ and this could serve as a motivational factor for future experiments. In addition, the reduced transition probability B(E2) for interband transitions has also been calculated for the first time in projected shell model, which would serve as an encouragement for other research groups in the future.     

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.     

Fluid synthesis and structure of a new boron nitride polymorph—hyperdiamond fulborenite B<Subscript>12</Subscript>N<Subscript>12</Subscript> (<Emphasis Type="Italic">E</Emphasis> phase)

A new boron nitride polymorph is prepared for the first time by supercritical fluid synthesis in a high-pressure gazostat at a pressure P < 200 MPa and a temperature T < 1000°C in various atmospheres. The formation of the new phase is confirmed by x-ray diffraction and infrared absorption spectroscopy. A number of lines in the x-ray diffraction patterns and infrared absorption spectra of the new phase coincide with those described in the literature for the so-called E phase. On this basis, the conclusion is drawn that the E phase of boron nitride is most likely formed during supercritical fluid synthesis. Since the structure of the E phase is as yet unknown, a model structure of the new phase is proposed in the form of a diamond-like lattice with the sites occupied by molecules of the fulborene B₁₂N₁₂. The proposed structure is confirmed by the good agreement between the calculated and experimental values of the lattice parameters (A = 1.152 and 1.114 nm, respectively), densities (ρ = 2.59 and 2.50–2.60 g/cm³, respectively), and x-ray diffraction patterns. This new boron nitride zeolite with a faujasite lattice is given the name hyperdiamond fulborenite B₁₂N₁₂. The calculated bulk modulus of the hyperdiamond fulborenite B = 658 GPa is higher than that of diamond.