Numerical task for orbital electron in transition subatomic structure

The present work as part of a known task of single-electron atom has been carried out, wherein one mathematical theorem is proved. Herewith an orbital electron was modeled, for which a certain parallelism exists between the highlighted ground state of the atom and special transition states in subatomic structure. Moreover, the ground state in unambiguous solution of fine-structure constant is obtained, where first transition state at the exceptional accordance with proton nucleus can be founded. For here, it is possible to relate the hyper-fine nuclear structure like the Lamb shift of hydrogen atom. In this substantiation of the task, multiply charged states were predicted for a hypothetical nucleus, as in the higher order of meson-boson transitions. The specified approach, in the terms of electric interaction, may be beyond a scope of the existing boson classification, supposedly for the carriers of electroweak interaction.

Emergence of topological superconductivity in doped topological Dirac semimetals under symmetry-lowering lattice distortions

Recently, unconventional superconductivity having a zero-bias conductance peak is reported in doped topological Dirac semimetal (DSM) with lattice distortion. Motivated by the experiments, we theoretically study the possible symmetry-lowering lattice distortions and their effects on the emergence of unconventional superconductivity in doped topological DSM. We find four types of symmetry-lowering lattice distortions that reproduce the crystal symmetries relevant to experiments from the group-theoretical analysis. Considering inter-orbital and intra-orbital electron density-density interactions, we calculate superconducting phase diagrams. We find that the lattice distortions can induce unconventional superconductivity hosting gapless surface Andreev bound states (SABS). Depending on the lattice distortions and superconducting pairing interactions, the unconventional inversion-odd-parity superconductivity can be either topological nodal superconductivity hosting a flat SABS or topological crystalline superconductivity hosting a gapless SABS. Remarkably, the lattice distortions increase the superconducting critical temperature, which is consistent with the experiments. Our work opens a pathway to explore and control pressure-induced topological superconductivity in doped topological semimetals.

Direct visualization of orbital electron occupancy

Orbital is one of the primary physical parameters that determine materials’ properties. Currently, experimentally revealing the electron occupancies of orbitals under the control of external field remains a big challenge due to the stringent requirements for samples such as the atomically sharp surface or defect-free large-size single crystals. Here, we developed a method with the combination of quantitative convergent-beam electron diffraction and synchrotron powder X-ray diffraction, and demonstrated the visualization of the real-space orbital occupancy by choosing LiCoO2 as a prototype. Through multipole modelling of the accurately measured structure factors, we found the opposite changes of Co t2g and eg orbital occupancies under different electrochemical states which can be well-correlated with the CoO6 octahedra distortion. This robust method provides a feasible route to quantify the real-space orbital occupancy on small-sized particles, and opens up a new avenue for exploring the orbital origin of physical properties for functional materials.

Effect of dz2 orbital electron-distribution of La-based inorganic perovskites on surface kinetics of a model reaction

Lanthanum-based perovskites, LaMO3 (M = Co, Fe, Mn, Ni, Cr, Cu, Zn) were synthesized using sol–gel method and characterised using both physical and chemical techniques.

d-Orbital steered active sites through ligand editing on heterometal imidazole frameworks for rechargeable zinc-air battery

The implementation of pristine metal-organic frameworks as air electrode may spark fresh vitality to rechargeable zinc-air batteries, but successful employment is rare due to the challenges in regulating their electronic states and structural porosity. Here we conquer these issues by incorporating ligand vacancies and hierarchical pores into cobalt-zinc heterometal imidazole frameworks. Systematic characterization and theoretical modeling disclose that the ligand editing eases surmountable energy barrier for *OH deprotonation by its efficacy to steer metal d-orbital electron occupancy. As a stride forward, the selected cobalt-zinc heterometallic alliance lifts the energy level of unsaturated d-orbitals and optimizes their adsorption/desorption process with oxygenated intermediates. With these merits, cobalt-zinc heterometal imidazole frameworks, as a conceptually unique electrode, empowers zinc-air battery with a discharge-charge voltage gap of 0.8 V and a cyclability of 1250 h at 15 mA cm–2, outperforming the noble-metal benchmarks.

Theoretical Study of a Novel Infrared Nonlinear Optical Crystal of BaGa4S7

The first-principles calculation based on density functional theory, the electronic structure and optical properties of BaGa4S7 (BGS) were systematically investigated by using generalized gradient approximation (GGAPBE) and hybrid functional method (HSE06). The results showed that the theoretical results from the HSE06 method coincided well with the experimental values. Geometry optimization showed that the theoretical lattice parameters of the BGS were also in agreement with the experimental values. Furthermore, the results of the electronic structure showed that the BGS is a nonlinear optical crystal with a wide direct bandgap energy value, as the bandgap width obtained by the HSE06 method was 3.54 eV, which was in accordance with the experimental values. The band structure and density values of state calculations showed that the top of the valence band was mainly composed of S-3p orbital and Ga-4s, 4p orbital electron contribution. On the other hand, the bottom of the conduction band was mainly composed of Ga-4s, 4p, S-3p, and Ba-5d orbital electron contribution, showing that the orbital coupling between Ga and S atoms determined the optical properties of the BGS, while the contribution of Ba atoms to the optical properties was small. The optical properties obtained from the calculation results showed that the crystal material had strong absorption and reflection characteristics in the ultraviolet band, good transmittance in the infrared area, average static dielectric constant, and an average refractive index of 2.873, 1.69, respectively. Moreover, the static double refractive index was 0.07, showing that BGS crystal materials had excellent phase matching performance in a wider range of wavelengths, with a high laser damage threshold. These results proved that the BGS could be a promising material for IR nonlinear optical crystals.

All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO2. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo 4d-bands, we unearth the importance of multi-orbital electron interactions to MoO2 parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO2 battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials.

All-$t_{2g}$ Electronic Orbital Reconstruction of Monoclinic MoO$_2$ Battery Material

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO$_2$. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo $4d$-bands, we unearth the importance of multi-orbital electron interactions to MoO$_2$ parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO$_2$ battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials.