Related papers: First-Principle Description of Correlation Effects…
The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first three rows of the periodic table, together with selected…
We develop a model based on a multiple scattering theory to describe the diffusion of polarized light in disordered media exhibiting short-range structural correlations. Starting from exact expressions of the average field and the field…
The elastic properties of a material with spherical voids of equal volume are analysed using a new model, with particular attention paid to the hexagonal close-packed and the face-centred cubic arrangement of voids. Void fractions well…
This paper presents for the first time the exact structures at the atomic level of two important nanomaterials, boron nitride and coronene. Both these compounds are hexagonal layer structures similar to graphene in two dimensions and to…
We develop a consistent theory of the interlayer exciton-polaron formed in atomically-thin bilayers. Coulomb attraction between an electron and a hole situated in the different layers results in their flexural deformation and provides an…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
This paper investigates whether in frictional granular packings, like in Hamiltonian amorphous elastic solids, the stress autocorrelation matrix presents long range anisotropic contributions just as elastic Green's functions. We find that…
Binary metallic phosphide, Nb2P5, belongs to technologically important class of materials. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, electronic (DOS,…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Correlation functions, such as static and dynamic structure factors, offer a versatile approach to analyzing atomic-scale structure and dynamics. By having access to the full dynamics from atomistic simulations, they serve as valuable tools…
Monolayer hexagonal boron nitride is a prototypical planar 2-dimensional system material and has been the subject of many investigations of its exceptional vibrational, spectroscopic and transport properties. The lattice thermal…
Polaritons in two-dimensional materials provide extreme light confinement that is difficult to achieve with metal plasmonics. However, such tight confinement inevitably increases optical losses through various damping channels. Here we…
Correlation functions of hadrons can be accessed in high-energy collisions of atomic nuclei, revealing information about the underlying interaction. This work complements experimental efforts to study nucleon-deuteron $Nd$ -- with $N=p$…
Disclination configurations of a nematic liquid crystal are studied within a self-consistent molecular field theory. The theory is based on a tensor order parameter, and can accommodate anisotropic elastic energies without the known…
The discovery of photonic hyperbolic dispersion surfaces in certain van der Waals bonded solids, such as hexagonal boron nitride and bismuth selenide (a topological insulator), offers intriguing possibilities for creating strongly modified…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
Hexagonal boron nitride (BN) is widely used as a substrate and gate insulator for two-dimensional (2D) electronic devices. The studies on insulating properties and electrical reliability of BN itself, however, are quite limited. Here, we…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of layers on quasiparticle energies,…
Excitons -- elementary excitations formed by bound electron-hole pairs -- govern the optical properties and excited-state dynamics of materials. In two-dimensions (2D), excitons are theoretically predicted to have a linear energy-momentum…