相关论文: Bistability between $\pi$-diradical open-shell and…
The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…
Dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C$_{60}$. Dielectric…
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…
Edge-induced gap states in finite phosphorene layers are examined using analytical models and density functional theory. The nature of such gap states depends on the direction of the cut. Armchair nanoribbons are insulating, whereas…
The nature of the insulating and superconducting states in twisted bilayer graphene systems is intensely debated. While many works seek for explanations in the few flat bands near the Fermi level, theory and a number of experiments suggest…
Three-dimensional topological insulators (TIs) host helical Dirac surface states at the interface with a trivial insulator. In quasi-one-dimensional TI nanoribbon structures the wave function of surface charges extends phase-coherently…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
We report on the reversible, nonvolatile and polarity dependent resistive switching between superconductor and insulator states at the interfaces of a Au/YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO)/Au system. We show that the superconducting state…
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface structure. Therefore, a change in structure can introduce a…
The first investigation of the single-particle structure of the bound states of 17C, via the d(16C, p) transfer reaction, has been undertaken. The measured angular distributions confirm the spin-parity assignments of 1/2+ and 5/2+ for the…
Chemical nature of point defects, their segregation, cluster or complex formation in ZnO is an important area of investigation. In this report, 1.2 MeV Ar ion beam is used to incorporate defects in granular ZnO. Evolution of defective state…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
We study the electronic states of isolated fullerene anions C$^{n-}_{60}$ ($1\le n \le 6$) taking into account the effective interaction between electrons due to exchange of intramolecular phonons. If the vibronic coupling is strong enough…
The neutral-to-ionic phase transition in the mixed-stack charge-transfer complex tetrathiafulvalene-p-chloranil (TTF-CA) has been studied by pressure-dependent infrared spectroscopy up to p=11 kbar and down to low temperatures, T = 10 K. By…
We report a temperature-dependent neutron diffraction (ND) study on polycrystalline monoclinic BaIrO$_3$ which is famous for charge density wave (CDW) and weak ferromagnetic phase transitions at T$_C$$\sim$180 K simultaneously. A Rietveld…
A combined ab initio and quantum dynamical study characterizes a family of bent neutral carbon dioxide molecules in terms of their vibrational levels, electric dipole moment surfaces, and infrared spectra in the gas phase. The considered…
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound is investigated. The thermodynamic, dynamical and thermal…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…