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Molecular-scale manipulation of electronic/ionic charge accumulation in materials is a preeminent challenge, particularly in electrochemical energy storage. Layered van der Waals (vdW) crystals exemplify a diverse family of materials that…
Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
We introduce a machine learning framework that efficiently predicts large-scale proximity-induced magnetism in van der Waals heterostructures, overcoming the high computational cost of density functional theory (DFT). We apply it to…
Bandstructure engineering using alloying is widely utilised for achieving optimised performance in modern semiconductor devices. While alloying has been studied in monolayer transition metal dichalcogenides, its application in van der Waals…
Van der Waals (vdW) heterojunctions composed of 2-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibit novel physics phenomena that can power high performance electronic and photonic applications.…
The bandgap constitutes a challenging problem in density functional theory (DFT) methodologies. It is known that the energy gap values calculated by common DFT approaches are underestimated. The bandgap was also found to be related to the…
Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
Standard density functional theory (DFT) routinely misclassifies the electronic ground state of correlated and structurally complex compounds, predicting metallic behaviour for materials that experiments report as semiconductors. Each such…
Van der Waal's heterostrucutures allow for novel devices such as two-dimensional-to-two-dimensional tunnel devices, exemplified by interlayer tunnel FETs. These devices employ channel/tunnel-barrier/channel geometries. However, during…
Weyl semimetals, such as $TaIrTe_{4}$, characterized by their unique band structures and exotic transport phenomena, have become a central focus in modern electronics. Despite extensive research, a systematic understanding of the impact of…
The density functional theory (DFT)+U method based on the linear response (LR) theory was applied to investigate the electronic structures of Co-based ternary full Heusler alloy Co$_2Y$Si for exploring half-metallic (HM) ferromagnets with a…
Vertical and lateral heterostructures of van der Waals materials provide tremendous flexibility for band structure engineering. Since electronic bands are sensitively affected by defects, strain, and interlayer coupling, the edge and…
Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi$_2$N$_4$ - a synthetic septuple-layered 2D semiconductor…
Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…
Most widely used ligand docking methods assume a rigid protein structure. This leads to problems when the structure of the target protein deforms upon ligand binding. In particular, the ligand's true binding pose is often scored very…
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…
We performed a first-principles study of the electronic behavior of a 2D hexagonal boron phosphide monolayer (2D-h-BP). The system was deformed isotropically by applying a simultaneous tensile strain along the a and b crystal axes. We…