Related papers: First-Principle Description of Correlation Effects…
In the context of elasticity theory, rigidity theorems allow to derive global properties of a deformation from local ones. This paper presents a new asymptotic version of rigidity, applicable to elastic bodies with sufficiently stiff…
Low-dimensional materials differ from their bulk counterpart in many respects. In particular, the screening of the Coulomb interaction is strongly reduced, which can have important consequences such as the significant increase of exciton…
Anisotropic diffusion processes emerge in various fields such as transport in biological tissue and diffusion in liquid crystals. In such systems, the motion is described by a diffusion tensor. For a proper characterization of processes…
Van der Waals interactions are ubiquitous and they play an important role for the stability of materials. Current understanding of this type of coupling is based on linear response theory, while optical nonlinearities are rarely considered…
Natural hyperbolic materials have attracted significant interest in the field of photonics due to their unique optical properties. Based on the initial successful explorations on layered crystalline materials, hyperbolic dispersion was…
Electronic properties of the graphene layer sandwiched between two hexagonal boron nitride sheets have been studied using the first-principles calculations and the minimal tight-binding model. It is shown that for the ABC-stacked structure…
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
We study systems of a few charged bosons contained within a strongly anisotropic harmonic trap. A detailed examination of the ground-state correlation properties of two-, three-, and four-particle systems is carried out within the framework…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
We investigate the structure of mixed thin films composed of pentacene (PEN) and diindenoperylene (DIP) using X-ray reflectivity and grazing incidence X-ray diffraction. For equimolar mixtures we observe vanishing in-plane order coexisting…
Nonlinear light-matter interactions in structured materials are the source of exciting properties and enable vanguard applications in photonics. However, the magnitude of nonlinear effects is generally small, thus requiring high optical…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
Approximate expressions for correlation functions in binary inhomogeneous mixtures are derived in a framework of the mesoscopic theory [Ciach A., Mol. Phys., 2011, {\textbf{109}}, 1101]. Fluctuation contribution is taken into account in a…
The linear dispersion relation for longwave surface perturbations, as derived by Levine et al. Phys. Rev. B 75, 205312 (2007) is extended to include a smooth surface energy anisotropy function with a variable anisotropy strength (from weak…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We construct a model of baryon diffusion which has the desired properties of causality and analyticity. The model also has the desired property of colored noise, meaning that the noise correlation function is not a Dirac delta function in…
Electron-correlation effects on cohesive energy, lattice constant and bulk compressibility of rutile are calculated using an ab-initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
Despite essentially identical crystallography and equilibrium structuring of water, nanoscopic channels composed of hexagonal boron nitride and graphite exhibit an order-of-magnitude difference in fluid slip. We investigate this difference…