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The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…
The growth and ordering of molecules on surfaces is an intriguing research topic as insights gained here can be of significant relevance for organic electronic devices. While often simple, rigid molecules are employed as model systems, we…
In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in…
We investigated the dynamics of a binary mixture confined within van der Waals (vdW) walls using molecular dynamics simulations. We discovered a novel phenomenon named perpendicular separations of two phases (PSTP). In the initial stage,…
Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…
Investigation of a TMD-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors (FETs). In this work, we employ Density Functional Theory (DFT) calculations to analyze the modulation of the…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed…
Since its fundamental inception from soap bubbles, Plateau law has sparked extensive research in equilibrated states. However, most studies primarily relied on liquids, foams or cellular structures, whereas its applicability has yet to be…
Atomically thin two-dimensional (2D) crystals have gained tremendous attentions owing to their potential impacts to the future electronics technologies, as well as the exotic phenomena emerging in these materials. Monolayer of {\alpha}…
Twistronic assembly of 2D materials employs the twist angle between adjacent layers as a tuning parameter for designing the electronic and optical properties of van der Waals heterostructures. Here, we study how interlayer hybridization,…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
Combining single-layer two-dimensional semiconducting transition metal dichalcogenides (TMDs) with graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
Structural, electronic and magnetic properties were calculated for the optimized $\alpha$-U/W(110) thin films (TFs) within the density functional theory. Our optimization for 1U/7W(110) shows that the U-W vertical interlayer spacing (ILS)…
We have investigated the radical functionalization of gold surfaces with a derivative of the perchlorotriphenylmethyl (PTM) radical, using two methods: by chemisorption from the radical solution and by on surface chemical derivatization…