Related papers: Vanadium pentoxide (V2O5): a van der Waals density…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
Discovery of two-dimensional materials with unique electronic, superior optoelectronic or intrinsic magnetic order have triggered worldwide interests among the fields of material science, condensed matter physics and device physics.…
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…
For the moment, there is no exact description of van der Waals (vdW) interactions. ACFD-RPA \cite{Gould1} is expected to better describe vdW bonding, but it is not exact. The PBE/DFT-D2 method is less satisfactory, however, its results are…
To realize the creation of advanced multifunctional materials in energy storage and conversion technologies, the present research evaluates the structural, electronic, magnetic, thermodynamic, mechanical, thermoelectric, piezoelectric and…
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…
Adhesion is a key issue for researchers of various fields, it is therefore of uppermost importance to understand the parameters that are involved. Commonly, only surface parameters are employed to determine the adhesive forces between…
Building on discoveries in graphene and two-dimensional (2D) transition metal dichalcogenides, van der Waals (VdW) layered heterostructures - stacks of such 2D materials - are being extensively explored with resulting new discoveries of…
The vdW-DF-cx0 exchange-correlation hybrid design has a truly nonlocal correlation component and aims to facilitate concurrent descriptions of both covalent and non-covalent molecular interactions. The vdW-DF-cx0 design mixes a fixed ratio,…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
Two hybrid van der Waals density functionals (vdW-DFs) are constructed using 25%, Fock exchange with i) the consistent-exchange vdW-DF-cx functional and ii) with the vdW-DF2 functional. The ability to describe covalent and non-covalent…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
Van der Waals (vdW) heterostructures combining layered ferromagnets and other two-dimensional (2D) crystals are promising building blocks for the realization of ultra-compact devices with integrated magnetic, electronic and optical…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
2D intercorrelated ferroelectrics, exhibiting a coupled in-plane and out-of-plane ferroelectricity, is a fundamental phenomenon in the field of condensed-mater physics. The current research is based on the paradigm of bi-directional…
Assembling different two-dimensional (2D) crystals, covering a very broad range of properties, into van der Waals (vdW) heterostructures enables the unprecedented possibilities for combining the best of different ingredients in one…
Photonics has been revolutionized by breakthroughs in optical metasurfaces and layered two-dimensional materials. Yet, integrating these two fields in a singular system has remained challenging. Here, we introduce the concept of van der…
Assembling atomic layers of van der Waals materials (vdW) combines the physics of two materials, offering opportunities for novel functional devices. Realization of this has been possible because of advancements in nanofabrication processes…
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…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…