相关论文: Electronic and Structural Properties of C$_{36}$ M…

In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the…

This work presents a detailed study of the electronic structure, phonon dispersion, Z2 invariant calculation, and Fermi surface of the newly discovered kagome superconductor CsV3Sb5, using density functional theory (DFT). The phonon…

While the behavior of the dominant component of the dark matter is reasonably well established by cosmological observables, its particle nature and interactions with the rest of the matter are not known. We consider three dark matter models…

Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…

First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…

The optical spectra of CdSe nanocrystals up to 55 A in diameter are analyzed in a wide range of energies from the fine structure of the low-energy excitations to the so-called high-energy transitions. We apply a symmetry-based method in two…

We review our recent progress in the determination of the high-density correlation energy $\Ec$ in two-electron systems. Several two-electron systems are considered, such as the well known helium-like ions (helium), and the Hooke's law atom…

A peculiar manifestation of orbital angular momentum is proposed for a zeolite-templated carbon system, C36H9. The structure, being a network of nanoflakes in the shape of a "pinwheel", lacks inversion symmetry. While the unit cell is…

Vertical heterostructures combining different layered materials offer novel opportunities for applications and fundamental studies of collective behavior driven by inter-layer Coulomb coupling. Here we report heterostructures comprising a…

The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…

We present results from the theoretical INDO calculations of the electronic structure for stacked eumelanins' monomers. As basic indolic components of the eumelanin structure 5,6-dihydroxyindole (DHI or HQ) and its oxidized forms (SQ and…

We study cholesteric order in liquid crystal shells with planar degenerate anchoring. We observe that the bipolar and radial configurations intensively reported for bulk droplets have a higher degree of complexity when the liquid crystal is…

We study the correlations between two neutrons in borromian nuclei $^{11}$Li and $^6$He by using a three-body model with a density-dependent contact two-body interaction. It is shown that the two neutrons show a compact bound feature at the…

Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, was…

The observation of the exotic quarkonium state Z_c(3900) by the BESIII and Belle collaborations supports the concept of hadronic molecules. Charmonium states interpreted as such molecules would be bound states of heavy particles with small…

Starting from a tight-binding model on the kagome lattice near the van Hove filling, the superconducting (SC) properties are investigated self-consistently using the Bogoliubov-de Gennes equation with the consideration of the inequivalent…

Using numerical simulations we studied the long time relaxation of the hopping conductivity. Even though no modern computation is able to simulate the behavior of a large size system over minutes or hours so as to observe the relaxation,…

The kagome metals AV$_{3}$Sb$_{5}$ (A = K, Rb, Cs) provide a unique platform to investigate the physics of interacting electrons, a central challenge in condensed matter physics. A key obstacle in unraveling their correlated behavior is to…

We studied firstly the ground state properties of C-isotopes using a deformed Hartree-Fock (HF)+ BCS model with Skyrme interactions. Shallow deformation minima are found in several neutron$-$rich C-isotopes. It is shown also that the…

A theory for the collective plasma excitations in a linear periodic array of spherical two-dimensional electron gases (S2DEGs) is presented. This is a simple model for an ultra thin and narrow microribbon of fullerenes or metallic shells.…