Related papers: On the dimers of Pseudoisocyanine
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
The magnetic field dependence of photoabsorption provides direct insights into the band structure of semiconductors. It is perhaps surprising that there is a large discrepancy between electron, hole, and reduced mass reported in the recent…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
We develop a multi-scale theoretical approach aimed at calculating from first principles X-ray absorption spectra of liquid solutions and disordered systems. We test the method by considering the paradigmatic case of Zn(II) in water which,…
We develop a self-consistent theory describing the spin and spatial electron diffusion in the impurity band of doped semiconductors under the effect of a weak spin-orbit coupling. The resulting low-temperature spin-relaxation time and…
Motivated by the remarkable discovery of superconductivity in elemental Bismuth, we study its normal state in detail using a combination of tight-binding (TB) and-structural supplemented by dynamical mean-field theory (DMFT). We show that a…
A new method, based on simulated annealing technique and aimed at the inverse problem in the analysis of intergalactic or interstellar complex spectra of hydrogen and metal lines, is outlined. We consider the process of line formation in…
An active system consisting of many self-spinning dimers is simulated, and a distinct local rotational jamming transition is observed as the density increases. In the low density regime, the system stays in an absorbing state, in which each…
We investigate the possibility of excitonic superfluidity in electron-hole bilayers. We calculate the phase diagram of the system for the whole range of electron-hole density imbalance and for different degrees of electrostatic screening,…
Transfer and decay dynamics of an exciton coupled to a polarization vibration in a dimer is investigated in a mixed quantum-classical picture with the exciton decay incorporated by a sink site. Using a separation of time scales, it is…
An analysis of the eigenstates of a symmetry-broken spin-boson Hamiltonian is performed by computing Bloch and Husimi projections. The eigenstate analysis is combined with the calculation of absorption bands of asymmetric dimer…
Excitonic condensate has been long-sought within bulk indirect-gap semiconductors, quantum wells, and 2D material layers, all tried as carrying media. Here we propose intrinsically stable 2D semiconductor heterostructures with…
The formation of excited dimer states, so called excimers, is an important phenomenon in many organic molecular semiconductors. In contrast to Frenkel exciton-polaron excited states, an excimer is long-lived and energetically low-lying due…
The pseudospin degree of freedom in a semiconductor bilayer gives rise to a collective mode analogous to the ferromagnetic resonance mode of a ferromagnet. We present a theory of the dependence of the energy and the damping of this mode on…
In the self-assembly process which drives the formation of cellular membranes, micelles, and capsids, a collection of separated subunits spontaneously binds together to form functional and more ordered structures. In this work, we study the…
The article reviews recent developments in the theory of fluctuations and correlations of energy levels and eigenfunction amplitudes in diffusive mesoscopic samples. Various spatial geometries are considered, with emphasis on…
Absorption spectra of liquid water at 300 K are calculated from both classical and density functional theory molecular dynamics simulation data, which together span from 1 MHz to hundreds of THz, agreeing well with experimental data…
The compound IrTe2 is known to exhibit a transition to a modulated state featuring Ir-Ir dimers, with large associated atomic displacements. Partial substitution of Pt or Rh for Ir destabilizes the modulated structure and induces…
The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…
Exciton condensation, characterized by uniform phase coherence across macroscopic length scales, has enabled the discovery of a variety of excitonic states, greatly enriching our understanding of correlated many-body physics. More exotic…