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

Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…

We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the energies of S$_1$ and T$_1$ excited states…

Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…

The shape transitions and shape coexistence in the Ge and Se isotopes are studied within the interacting boson model (IBM) with the microscopic input from the self-consistent mean-field calculation based on the Gogny-D1M energy density…

The complex two-Higgs doublet model (C2HDM) is one of the simplest extensions of the Standard Model with a source of CP-violation in the scalar sector. It has a $\mathbb{Z}_2$ symmetry, softly broken by a complex coefficient. There are four…

The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…

We perform dark-matter-only simulations of 28 relaxed massive cluster-sized haloes for Cold Dark Matter (CDM) and Self-Interacting Dark Matter (SIDM) models, to study structural differences between the models at large radii, where the…

The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…

We derive a model for the highest occupied molecular orbital band of a C60 crystal which includes on-site electron-electron interactions. The form of the interactions are based on the icosahedral symmetry of the C60 molecule together with a…

We present a theoretical investigation on the electronic structure and properties of radium monochalcogenides, with chalcogens O, S, and Se, as well as the ionic species RaO +/-. Our approach combines fully relativistic and partially…

The electronic and optical properties of spherical nanoheterostructures are studied within the semi-empirical $sp^{3}s^{*}$ tight-binding model including the spin-orbit interaction. We use a symmetry-based approach previously applied to…

The chemical flexibility of the $RM_6X_6$ stoichiometry, where an $f$-block element is intercalated in the CoSn structure type, allows for the tuning of flatbands associated with kagome lattices to the Fermi level and for emergent phenomena…

Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…

The finding that electronic conductance across ultra-thin protein films between metallic electrodes remains nearly constant from room temperature to just a few degrees Kelvin has posed a challenge. We show that a model based on a…

Adaptive SPH and N-body simulations were carried out to study the effect of gasdynamics on the structure of dark matter halos that result from the gravitational instability and fragmentation of cosmological pancakes. Such halos resemble…

Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…

The polar discontinuity at the SrTiO3/LaAlO3 interface (STO/LAO) can in principle sustain an electron density of 3.3E14 cm-2 (0.5 electrons per unit cell). However, experimentally observed densities are more than an order of magnitude…

We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…

The nature of the bonding in Li$_3$AlH$_6$ has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distribution, charge transfer, electron localization function,…

In this paper an effective integrable non-linear model describing the electron spin dynamics in a deformable helical molecule with weak spin-orbit coupling is presented. Non-linearity arises from the electron-lattice interaction and it…