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Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
We investigate the possible magnetism on the Si(111)-$\sqrt 3 \times \sqrt 3$ surface, which is stabilized for highly boron-doped samples, by using first-principles calculations. When the silicon adatom on top of a boron atom is removed to…
We present a comprehensive first-principles investigation of the structural, electronic, and vibrational properties of four layered boron nitride (BN) polymorphs--AA-stacked ($e$-BN), AA$^\prime$-stacked ($h$-BN), ABC-stacked ($r$-BN), and…
We report three-dimensional (3D) structure determination of a twisted hexagonal boron nitride (h-BN) heterointerface from a single-view data set using multislice ptychography. We identify the buried heterointerface between two twisted h-BN…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
{\gamma}-B28 is a recently established high-pressure phase of boron. Its structure consists of icosahedral B12 clusters and B2 dumbbells in a NaCl-type arrangement (B2){\delta}+(B12){\delta}- and displays a significant charge transfer…
Hybrid Monte Carlo and molecular dynamics simulations were used to investigate the interaction of light interstitials in multi-element Ni-based alloys. We show that light interstitials such as boron and oxygen fundamentally alter…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
We identify a new family of boron-rich compounds consisting of interconnected B$_{12}$ icosahedra, and electropositive guest atoms ($X$) in interstitial sites. These structures were found through first-principles crystal structure…
Here we investigate the electronic structure of the tetragonal tungsten bronze Ba$_{3-x}$Yb$_x$Ta$_{5}$O$_{15}$ by making use of hard x-ray photoemission spectroscopy. The core level spectroscopy shows that the substitution with Yb ions in…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
The properties of hyperheavy nuclei and the extension of nuclear landscape to hyperheavy nuclei are extensively studied within covariant density functional theory. Axial reflection symmetric and reflection asymmetric relativistic…
Topological semimetals with several types of three-dimensional (3D) fermion of electrons, such as Dirac fermions, Weyl fermions, Dirac nodal lines and triply degenerate nodal points have been theoretically predicted and then experimentally…
The STAR experiment at the Relativistic Heavy-Ion Collider at Brookhaven National Laboratory is providing fundamental measurements in high-energy polarized $\vec{p}+\vec{p}$ collisions at $\sqrt{s}=200-500\,$GeV to deepen our understanding…
Abstract Despite advances toward improving the quality of $p$-type 4H-SiC substrates and layers, we still have no model capable of accounting for the multitude of boron-related optical, junction, and paramagnetic resonance experiments…
It is generally difficult to quantify the amounts of light elements in materials because of their low X-ray-scattering power, as this means that they cannot be easily estimated via X-ray analyses. Meanwhile, the recently reported layered…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
A theoretical investigation of the microscopic mechanisms provided the transient enhanced diffusion of boron atoms during rapid thermal annealing of silicon substrates doped by high fluence ion implantation was carried out. To compare the…