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Single-layer $\it{h}$-BN is known to have edges with unique magnetism, however, in the commonly fabricated multilayer $\text{AA}^{\prime}$-$\it{h}$-BN, edge relaxations occur that create interlayer bonds and eliminate the unpaired electrons…
Very recently, ferroelectric polarization in staggered bilayer hexagonal boron nitride (BBN) and its novel sliding inversion mechanism was reported experimentally (Science 2021, 372, 1458; 2021, 372, 1462), which paves a new way to realize…
Moir\'e superlattice of twisted hexagonal boron nitride (hBN) has emerged as an advanced atomically thin van der Waals interfacial ferroelectricity platform. Nanoscale periodic ferroelectric moir\'e domains with out-of-plane potentials in…
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…
Hexagonal boron nitride (hBN) is a wide bandgap van der Waals material that is emerging as a powerful platform for quantum optics and nanophotonics. In this work, we demonstrate whispering gallery mode silica microresonators hybridized with…
The potential energy curve of the F$_2$ molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable (the first and second…
Various stacking combinations of the two-dimensional (2D) boron nitride (BN) honeycomb lattice can significantly modify the properties of the resulting 2D BN crystal. Here, we demonstrate through first-principles calculations that the…
Synchrotron x-ray powder diffraction measurements have been performed on unpoled ceramic samples of (1-x)PbMg(1/3)Nb(2/3)O3-xPbTiO3 (PMN-xPT) with 30%<= x<= 39% as a function of temperature around the morphotropic phase boundary (MPB),…
Atomically thin two-dimensional (2D) hexagonal boron nitride (hBN) has emerged as an essential material for the encapsulation layer in van der Waals heterostructures and efficient deep ultra-violet optoelectronics. This is primarily due to…
Semiflexible polymer models are widely used as a paradigm to understand structural phases in biomolecules including folding of proteins. Since stable knots are not so common in real proteins, the existence of stable knots in semiflexible…
Strongly anisotropic media where the principal components of the dielectric tensor have opposite signs are called hyperbolic. Such materials length exhibit unique nanophotonic properties enabled by the highly directional propagation of…
Optically active defects in hexagonal boron nitride (hBN) are promising candidates for active components in emerging quantum technologies, such as single-photon emitters and spin centers. However, further progress in hBN-based quantum…
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…
Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and…
Recently, Bafekry et al. [J. Appl. Phys. 130, 114301(2021)] reported their density functional theory (DFT) results on the structural, phonon dispersion, elastic constants and electronic properties of a BCN monolayer. The aforementioned…
Magnetoelectric systems offer potential for device applications exploiting coupled states between electric and magnetic properties. Among magnetoelectric materials, \FNO has attracted special attention because of its pronounced dielectric…
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substituted materials such as Zn0.5Mg0.5O. Here, we seek to…
Encapsulating graphene in hexagonal Boron Nitride has several advantages: the highest mobilities reported to date are achieved in this way, and precise nanostructuring of graphene becomes feasible through the protective hBN layers.…
The cohesive energies and structural properties of recently predicted, and never synthesized, B$_2$O$_3$ polymorphs are investigated from first principles using density functional theory and high-accuracy many-body methods, namely, the…
Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…