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Enhancing the fracture toughness of diamond while preserving its hardness is a significant challenge. Traditional toughening strategies have primarily focused on modulating the internal microstructural units of diamonds, including…
Experiments have evidenced proton pairing in Y-doped BaZrO3. However, the nature of proton pairing and its impact on conduction remain insufficiently understood theoretically. Here, through quantitative computational analysis of…
Measuring polarization from thermal dust emission can provide constraints on the magnetic field structure around embedded protostars. However, interpreting the observations is challenging without models that consistently account for both…
The Goddard High Resolution Spectrograph (GHRS) of the Hubble Space Telescope (HST) has been used to observe the boron 2500 A region of BD-13 3442. At a metallicity of [Fe/H]=-3.00, this is the most metal-poor star ever observed for B.…
We consider a restricted three body problem, where two interacted particles are located in two dimensional (2D) plane and interact with the third one located in the parallel spatially separated plane. The system of such type can be formed…
Interfacial hydration structures are crucial in wide-ranging applications, including battery, colloid, lubrication etc. Multivalent ions like Mg2+ and La3+ show irreplaceable roles in these applications, which are hypothesized due to their…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
The arrangement of B~atoms in a doped Si(111)-$(\sqrt{3}\times\sqrt{3})R30^{\circ}$:B system was studied using near-edge x-ray absorption fine structure (NEXAFS). Boron atoms were deposited via segregation from the bulk by flashing the…
Top polarization is an important probe of new physics that couples to the top sector, and which may be discovered at the 14 TeV LHC. Taking the example of the MSSM, we argue that top polarization measurements can put a constraint on the…
Despite recent successes in the synthesis of boron nanotubes (BNTs), the atomic arrangement of their walls has not yet been determined and many questions about their basic properties do remain. Here, we unveil the dynamical stability of…
Secondary Ions Mass Spectroscopy and Hall effect measurements were performed on boron doped silicon with concentration between 0.02 at.% and 12 at.%. Ultra-high boron doping was made by saturating the chemisorption sites of a Si wafer with…
We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
We report synthesis, structural and magnetic (DC and AC) properties of Boron substituted MgCNi3 superconductor. A series of polycrystalline bulk samples Mg1.2C1.6-xBxNi3 (x = 0.0, 0.08 and 0.16) is synthesized through standard solid-state…
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
We systematically investigated electronic evolutions of non-symmorphic borophene with chemical environments that were realized by the ion exchange method. Electronic structures can be characterized by the topological $Z_2$ invariant.…