Related papers: Exchange-Correlation Functionals in 2D Materials: …
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
The physics of two-dimensional (2D) materials and heterostructures based on such crystals has been developing extremely fast. With new 2D materials, truly 2D physics has started to appear (e.g. absence of long-range order, 2D excitons,…
Van der Waals layered and 2D materials constitute an extraordinary playground for condensed matter physics, since the strong confinement of wavefunctions to two dimensions supports a diverse set of correlated phenomena. By creating…
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…
The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
Dimensionality plays an essential role in determining the nature and properties of a physical system. For quantum systems the impact of interactions and fluctuations is enhanced in lower dimensions, leading to a great diversity of genuine…
The rapidly growing class of atomically thin and tunable van der Waals materials is intensely investigated both in the context of fundamental science and for new technologies. There is in this connection a widespread need for new ways to…
The dynamics of suspended two-dimensional (2D) materials has received increasing attention during the last decade, yielding new techniques to study and interpret the physics that governs the motion of atomically thin layers. This has led to…
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.…
Based on recent advancements in using machine learning for classical density functional theory for systems with one-dimensional, planar inhomogeneities, we propose a machine learning model for application in two dimensions (2D) akin to…
This paper explores how competing interactions in the intermolecular potential of fluids affect their structural transitions. This study employs a versatile potential model with a hard core followed by two constant steps, representing wells…
In optoelectronics, achieving electrical reconfigurability is crucial as it enables the encoding, decoding, manipulating, and processing of information carried by light. In recent years, two-dimensional van der Waals (2-D vdW) materials…
The exotic properties of two-dimensional (2D) materials and 2D heterostructures, built by forming heterogeneous multi-layered stacks, have been widely explored across a number of subject matters following the goal to invent, design, and…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…