Related papers: Hard and soft materials: Putting consistent van de…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
Heavy fermion systems, traditionally realized in rare-earth compounds with limited tunability, have hindered systematic exploration of correlated quantum phenomena. Here, we introduce a general strategy for engineering heavy fermions in…
Many recent advances in our understanding of two-dimensional (2D) electron systems stem from van der Waals (vdW) heterostructures. The assembly process relies on the weak bonding across interfaces between layered vdW compounds, making it…
Controlling magnetism in low dimensional materials is essential for designing devices that have feature sizes comparable to several critical length scales that exploit functional spin textures, allowing the realization of low-power…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
Directly probing deep tissue activities from body surfaces offers a noninvasive approach to monitoring essential physiological processes1-3. However, this method is technically challenged by rapid signal attenuation toward the body surface…
Layer-by-layer assembly of van der Waals (vdW) heterostructures underpins new discoveries in solid state physics, material science and chemistry. Despite the successes, all current 2D material (2DM) transfer techniques rely on the use of…
We show how van der Waals (vdW) forces outcompete covalent and ionic forces to control ferroelectric ordering in CuInP2S6 nanoflakes as well as in CuInP2S6 and CuBiP2Se6 crystals. While the self-assembly of these 2D layered materials is…
Ferroelectricity has a wide range of applications in functional electronics and is extremely important for the development of next-generation information storage technology, but it is difficult to achieve due to its special symmetry…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
State-of-the-art superconducting qubits rely on a limited set of thin-film materials. Expanding their materials palette can improve performance, extend operating regimes, and introduce new functionalities, but conventional thin-film…
Signatures of unconventional superconductivity have been reported in a wide range of van der Waals (vdW) materials. However, their microscopic origin remains unclear due to competing electronic orders, strong spin-orbit coupling, and…
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density…
The study of van der Waals (vdW) materials has seen increased interest in recent years, due to the wide range of uses for these materials because of their unique mechanical, electronic, and optical properties. This area has recently…
Two-dimensional van der Waals (vdW) heterostructures are an attractive platform for studying exchange bias due to their defect free and atomically flat interfaces. Chromium thiophosphate (CrPS4), an antiferromagnetic material, possesses…
In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…
The discovery of magnetism in van der Waals (vdW) materials has established unique building blocks for the research of emergent spintronic phenomena. In particular, owing to their intrinsically clean surface without dangling bonds, the vdW…