Related papers: Interstitial-Boron Solution Strengthened WB$_{3+x}…
A theoretical study is carried out in the homometallic mixed valent ludwigite Co3O2BO3 using a modified tight binding methodology. The study focuses on the electronic properties of bulk, 1D and molecular units to describe differences…
Two new ternary borides $TM$$_7$Fe$_3$B$_8$ ($TM$ = Nb, Ta) were synthesized by high-temperature thermal treatment of samples obtained by arc-melting. This new type of structure with space group $P$6/$mmm$, comprises $TM$ slabs containing…
We report the growth of high quality rhombohedral boron nitride (rBN) crystals by the iron flux method at atmospheric pressure. In contrast to the lamellar structure of standard hexagonal boron nitride (hBN) covering the metal ingot, the…
Emergent phenomena at polar-nonpolar oxide interfaces have been studied intensely in pursuit of next-generation oxide electronics and spintronics. Here we report the disentanglement of critical thicknesses for electron reconstruction and…
We simulate boron on Pb(110) surface by using ab initio evolutionary methodology. Interestingly, the two-dimensional (2D) Dirac Pmmn boron can be formed because of good lattice matching. Unexpectedly, by increasing the thickness of 2D…
We present a theoretical analysis of three-dimensional (3D) matter-wave solitons and their stability properties in coupled atomic and molecular Bose-Einstein condensates (BEC). The soliton solutions to the mean-field equations are obtained…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…
(Abridged) New boron abundances for seven main-sequence B-type stars are determined from HST STIS spectroscopy around the BIII 2066A line. Boron abundances provide a unique and critical test of stellar evolution models that include…
Density functional theory methods are applied to investigate the properties of the new superconductor $\beta$-YbAlB$_4$ and its polymorph $\alpha$-YbAlB$_4$. We utilize the generalized gradient approximation + Hubbard U (GGA+U) approach…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
In twisted layered materials (t-LMs), an inter-layer rotation can break inversion symmetry and create an interfacial array of staggered out-of-plane polarization due to AB/BA stacking registries. This symmetry breaking can also trigger the…
The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…
Fabrication of ordered structures at the nanoscale limit poses a cornerstone challenge for modern technologies. In this work we show how naturally occurring moir\'e patterns in Ir(111)-supported graphene template the formation of 2D ordered…
The bound state in the system of three protons and an electron (pppe) under a homogeneous strong magnetic field where the protons are situated in the vertices of an equilateral triangle perpendicular to the magnetic field lines is found. It…
Experimental and theoretical cross sections are reported for single-photon single ionization of W$^{5+}$ ions. Absolute measurements were conducted employing the photon-ion merged-beams technique. Detailed photon-energy scans were performed…
Topological metal/semimetals (TMs) have emerged as a new frontier in the field of quantum materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac materials, however, to date TMs made of three-dimensional (3D) boron…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO$_3$. WO$_3$ has a rich structural phase diagram, with the stability and properties of the various structural phases…
We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to…
Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Therefore, we use first-principles calculations to…