Related papers: Modeling the electronic structure of organic mater…
The quasiparticle method, which has achieved a great success in solid state electronics and crystal lattice vibration, is adopted to study the solid state ion transport. A general recipe is put forward to map the classical solid state ion…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Optical experiments on calf thymus DNA films subjected to different buffer environments are reported. The optical conductivity is that of a disordered or lightly doped semiconductor with a well-defined band-gap for charge excitations and…
Infrared spectroscopy has emerged as a premier experimental technique to probe enigmatic effects arising from strong correlations in solids. Here we report on recent advances in this area focusing on common patterns in correlated electron…
Finescale probes of many complex electronic materials have revealed a non-uniform nanoworld of sign-varying textures in strain, charge and magnetization, forming meandering ribbons, stripe segments or droplets. We introduce and simulate a…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
Employing virtual crystal approximation and super-cell methods for doping, we have performed a comparative study of the electronic structures of various doped BaFe$_2$As$_2$ materials by first principles simulations. Both of these methods…
It is generally assumed that weakly bound (trapped) electrons in organic solids come only from radiolytical (or photochemical) processes like ionization caused by an excited positron entering the sample. This paper presents an evidence for…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Although the vast majority of high-$T_c$ cuprate superconductors are hole-doped, a small family of electron-doped compounds exists. Under investigated until recently, there has been tremendous recent progress in their characterization. A…
Organic phototransistors (OPTs), compared to traditional inorganic counterparts, have attracted a great deal of interest because of their inherent flexibility, light-weight, easy and low-cost fabrication, and are considered as potential…
In vivo and in vitro systems of cells and extra-cellular matrix (ECM) systems are well known to form ordered patterns of orientationally aligned fibers. Here, we interpret them as active analogs of the (disordered) isotropic to the…
The physics of organic semiconductors is dominated by the effects of energetic disorder. We show that image forces reduce the electrostatic component of the total energetic disorder near an interface with a metal electrode. Typically, the…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
We report on the results of molecular dynamics simulation (MD) studies of the classical two-dimensional electron crystal in the presence disorder. Our study is motivated by recent experiments on this system in modulation doped semiconductor…
We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such…