Related papers: Ab initio Calculations of the Interface States of …
Electronic states near a square Fermi surface are mapped onto quantum chains. Using boson-fermion duality on the chains, the bosonic part of the interaction is isolated and diagonalized. These interactions destroy Fermi liquid behavior.…
The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing the chain length and the thermodynamic temperature T and…
We present an ab initio GW calculation to study dynamical effects on an organic compound (TMTSF)2PF6. Calculated polarized reflectivities reproduce experimental plasma edges at around 0.2 eV for E||b' and 1.0 eV for E||a. The low-energy…
The two state molecular orbital (2-MO) model of the phenyl based semiconductors is used to calculate the low-lying spectra of the Ag and Bu states of poly(para-phenylene) (PPP). The model parameters are determined by fitting its predictions…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
The blue emission of polyfluorene (PF) based light-emitting diodes (LEDs) is known to degrade due to a low energy green emission, which hitherto has been attributed to oxidative defects. By studying the electroluminescence from ethyl-hexyl…
We consider a system of two PDEs arising in modeling of motility of eukariotic cells on substrates. This system consists of the Allen-Cahn equation for the scalar phase field function coupled with another vectorial parabolic equation for…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
In a recent experiment [M. Feld et al., Nature 480, 75 (2011); B. Froehlich et al., Phys. Rev. Lett. 109,130403 (2012)], a pairing gap was detected in a two-dimensional (2D) Fermi gas with attractive interaction at temperatures where…
The discovery of different phases as a result of correlations, especially in low-dimensional materials, has been always an exciting and fundamental subject of research. Recent experiments on twisted bilayer graphene have revealed reentrant…
A continuum-space bead-spring model is used to study the phase behavior of binary blends of homopolymers and the structure of the interface between the two immiscible phases. The structure of the interface is investigated as a function of…
Intermolecular forces are known to precipitate adhesion events between solid bodies. Inspired by a macro-scale experiment showing the hysteretic adhesion of a piece of flexible tape over a plastic substrate, we develop here a model of…
In this paper we report on some new results concerning the behavior of forces between two equal circular electrodes with finite thickness. We show that for close electrodes different scenarios can result, depending on the thickness and on…
There has been a lot of excitement around the observation of superconductivity in twisted bilayer graphene, associated to flat bands close to the Fermi level. Such correlated electronic states also occur in multilayer rhombohedral stacked…
We present an extensive experimental study of birefringence and velocity-gradient components for a series of high molecular weight, flexible, entangled polystyrene solutions subjected to transient start-up flows in a co-rotating two-mill to…
The ground state properties and low-lying excitations of a (quasi) one-dimensional system of longitudinally confined interacting bosons are studied. This is achieved by extending Haldane's harmonic-fluid description to open boundary…
In the present paper, we introduce a new kind of $p$-adic measures for $q+1$-state Potts model, called {\it $p$-adic quasi Gibbs measure}. For such a model, we derive a recursive relations with respect to boundary conditions. Note that we…
The appearance of topologically protected states at the surface of an ordinary insulator is a rare occurrence and to date only a handful of materials are known for having this property. An intriguing question concerns the possibility of…
We present an electronic structure calculation of the valence band for some II--VI binary/ternary alloy interfaces. We use the empirical tight-binding method and the surface Green's function matching method. For the ternary alloys we use…
We consider a mathematical model for a two-particle system driven by the spatial gradient of a concentration field of chemicals with conservative attractive interactions in one dimension. This setup corresponds to an experimental system…