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The hexagonal boron nitride (hBN) encapsulation has been widely used in the electronics applications of 2D materials to improve device performance by protecting 2D materials against contamination and degradation. It is often assumed that…
Possible existence of topologically protected surface in samarium hexaboride has created a strong need for investigations allowing to distinguish between properties coming from the surface states and those originating in the (remaining)…
Dielectrics are insulating materials used in many different electronic devices and play an important role in all of them. Current advanced electronic devices use dielectric materials with a high dielectric constant and avoid high leakage…
Hexagonal boron nitride (hBN) has emerged as a promising two-dimensional (2D) material for many applications in photonics. Although its linear and nonlinear optical properties have been extensively studied, its interaction with…
We investigate the temperature evolution of the electronic structure of ferromagnetic CaB$_6$ using ultra-high resolution photoemission spectroscopy; electronic structure of paramagnetic LaB$_6$ is used as a reference. High resolution…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
We review the thin film growth, chemistry, and physical properties of Group 4-6 transition-metal diboride (TMB2) thin films with AlB2-type crystal structure (Strukturbericht designation C32). Industrial applications are growing rapidly as…
Integration of individual two-dimensional materials into heterostructures is a crucial step which enables development of new and technologically interesting functional systems of reduced dimensionality. Here, well-defined lateral…
Single crystals of novel orthorhombic (space group Pnnm) iron tetraboride FeB4 were synthesised at pressures above 8 GPa and high temperatures. Magnetic susceptibility measurements demonstrated bulk superconductivity below 2.9 K. The…
Scanning Electron Microscopes (SEM) with low energy electron sources (accelerating voltage of less than 1000V) have important application requirements in many application scenarios. Tunneling junction can potentially achieve low-voltage and…
MXenes are a set of two-dimensional transition metal carbides and nitrides that offer many potential applications in energy storage and electronic devices. As an important parameter to design new electronic devices, we investigate the work…
The field of graphene research has developed rapidly since its first isolation by mechanical exfoliation in 2004. Due to the relativistic Dirac nature of its charge carriers, graphene is both a promising material for next-generation…
In view of the extensive use of hexagonal boron nitride (hBN) in 2D material electronics, it becomes important to refine its dielectric characterization in terms of low-field permittivity and high-field strength and conductivity up to the…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk…
Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been…
Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high thermal conductivity (>400 W/m/K), second only to diamond among electrical insulators. Most electronic studies to date have…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on a training set of configurations collected from density…