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

From a mean-field solution of the Hubbard-Holstein model, we show that a rich variety of different electronic phases can result at the interface between two polar materials such as LaAlO$_3$/SrTiO$_3$. Depending on the strengths of the…

Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…

\emph{Ab initio} calculations of the structure and electronic density of states (DOS) of the perfect core-shell $Ag_{27}Cu_{7}$ nanoalloy attest to its $D_{5h}$ symmetry and confirm that it has only 6 non-equivalent (2 $Cu$ and 4 $Ag$)…

We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…

The electronic state in layered cobalt oxides with hexagonal structure is examined. We find that the electronic structure reflects the nature of the Kagom\'e lattice hidden in the CoO_2 layer which consists of stacked triangular lattices of…

Energy spectra and spin configurations of a system of N=4 electrons in lateral double quantum dots (quantum dot Helium molecules) are investigated using exact diagonalization (EXD), as a function of interdot separation, applied magnetic…

Using single-particle pseudopotential and many-particle configuration interaction methods, we compare various physical quantities of (In,Ga)As/GaAs quantum dot molecules (QDMs) made of dissimilar dots (heteropolar QDMs) with QDMs made of…

The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…

Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…

Shell structure in the single particle spectrum of deformed harmonic oscillator potentials when a term proportional to $(\vec L)^2$ is added is analyzed for a large particle number. A scaling law which gives a dividing line between regular…

Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…

We have analysed the unusual electronic structure of Sr_2FeMoO_6 combining ab-initio and model Hamiltonian approaches. Our results indicate that there are strong enhancements of the intraatomic exchange strength at the Mo site as well as…

We report a group of unusually big molecular orbitals in the C60/pentacene complex. Our first-principles density functional calculation shows that these orbitals are very delocalized and cover both C60 and pentacene, which we call…

We argue, for a wide class of systems including graphene, that in the low temperature, high density, large separation and strong screening limits the drag resistivity behaves as d^{-4}, where d is the separation between the two layers. The…

We give a detailed microscopic analysis of why holes are different from electrons in condensed matter. Starting from a single atom with zero, one and two electrons, we show that the spectral functions for electrons and for holes are…

A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

In heavy atoms and molecules, on the distances $a \ll Z^{-1/3}$ from one of the nuclei (with a charge $Z_m$) we prove that $\rho_\Psi (x)$ is approximated in $L^p$-norm, by the electronic density for a single atom in the model with no…

The interacting dark energy (IDE) model, which considers the interaction between dark energy and dark matter, provides a natural mechanism to alleviate the coincidence problem and can also relieve the observational tensions under the…

For bosons with flat energy dispersion, condensation can occur in different symmetry sectors. Here, we consider bosons in a Kagome lattice with $\pi$-flux hopping, which in the presence of mean-field interactions exhibit degenerate…