Related papers: First-Principle Description of Correlation Effects…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…
Generalizing recent work on isotropic tensor fields in isotropic and achiral condensed matter systems from two to arbitrary dimensions we address both mathematical aspects assuming perfectly isotropic systems and applications focusing on…
We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorous contin- uum description of the elastic response is…
Few-layer flakes of hexagonal boron nitride were prepared by ultrasonication of bulk crystals and agglomerated to form thin films. The transmission and reflection spectra of the thin films were measured. The spectral dependences of the…
Besides the chemical constituents, it is the lattice geometry that controls the most important material properties. In many interesting compounds, the arrangement of elements leads to pronounced anisotropies, which reflect into a varying…
We present an ab initio computational approach for the calculation of resonant Raman intensities, including both excitonic and non-adiabatic effects. Our diagrammatic approach, which we apply to two prototype, semiconducting layered…
Within an Onsager-like density functional theory we explore the thermodynamic and structural properties of an isotropic and nematic fluid of hard needle-like colloids in contact with a hard substrate coated with a soft short-ranged…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory calculations performed for graphite, hexagonal boron nitride,…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Boron nitride single layer belongs to the family of 2D materials whose optical properties are currently receiving considerable attention. Strong excitonic effects have already been observed in the bulk and still stronger effects are…
We calculate the optical properties of atomic-sized core-shell graphene - boron nitride nanoflakes with triangular shaped crossection using the density functional theory. The optical properties can be tuned by using different sizes and…
Principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. Dependences of the interlayer…
We present a general picture of the exciton properties of layered materials in terms of the excitations of their single-layer building blocks. To this end, we derive a model excitonic hamiltonian by drawing an analogy with molecular…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
Graphite and hexagonal boron nitride (h-BN) are two prominent members of the family of layered materials possessing a hexagonal lattice. While graphite has non-polar homo-nuclear C-C intra-layer bonds, h-BN presents highly polar B-N bonds…
Phosphorene is a two-dimensional (2D) material exhibiting strong in-plane structural anisotropy. In this work, we investigate the influence of structural anisotropy on the optics, dynamics, and transport of excitons in phosphorene by…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
Layered materials span a very broad range of solids ranging from van der Waals materials to highly complex crystal structures such as clays. They are commonly believed to have highly anisotropic properties, which is essentially attributed…