Prediction of high- superconductivity in hole-doped LiBC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds remains largely unexplored. In this study, we use density functional theory to characterize well-established and recently reported Li-B-C phases. Our calculation of the Li chemical potential in LiBC helps estimate the (,) conditions required for delithiation of the LiBC parent material, while examination of B-C phases helps rationalize the observation of metastable BC polymorphs with honeycomb and diamond-like morphologies.
View Article and Find Full Text PDFDesigning materials with advanced functionalities is the main focus of contemporary solid-state physics and chemistry. Research efforts worldwide are funneled into a few high-end goals, one of the oldest, and most fascinating of which is the search for an ambient temperature superconductor (A-SC). The reason is clear: superconductivity at ambient conditions implies being able to handle, measure and access a single, coherent, macroscopic quantum mechanical state without the limitations associated with cryogenics and pressurization.
View Article and Find Full Text PDFWe performed high-pressure x-ray diffraction (XRD), Raman, and transport measurements combined with first-principles calculations to investigate the behavior of tin diselenide (SnSe_{2}) under compression. The obtained single-crystal XRD data indicate the formation of a (1/3,1/3,0)-type superlattice above 17 GPa. According to our density functional theory results, the pressure-induced transition to the commensurate periodic lattice distortion (PLD) phase is due to the combined effect of strong Fermi surface nesting and electron-phonon coupling at a momentum wave vector q=(1/3,1/3,0).
View Article and Find Full Text PDFWe elucidate the origin of the phonon-mediated superconductivity in 2H-NbS_{2} using the ab initio anisotropic Migdal-Eliashberg theory including Coulomb interactions. We demonstrate that superconductivity is associated with Fermi surface hot spots exhibiting an unusually strong electron-phonon interaction. The electron-lattice coupling is dominated by low-energy anharmonic phonons, which place the system on the verge of a charge density wave instability.
View Article and Find Full Text PDFThe recent discovery of topologically protected surface states in the noncentrosymmetric α-BiPd and the centrosymmetric β-[Formula: see text]Pd has renewed the interest in the Bi-Pd family of superconductors. We employ first-principles calculations to investigate the electronic structure and topological features of β-[Formula: see text]Pd, in bulk and in thin films of various thicknesses. We find that films of nine or more triple layers could harbor topological surface states with Dirac- and Rashba-like band dispersion.
View Article and Find Full Text PDFThe movement of dislocations in a crystal is the key mechanism for plastic deformation in all materials. Studies of dislocations have focused on three-dimensional materials, and there is little experimental evidence regarding the dynamics of dislocations and their impact at the atomic level on the lattice structure of graphene. We studied the dynamics of dislocation pairs in graphene, recorded with single-atom sensitivity.
View Article and Find Full Text PDFDeposition of semiconductors and metals from chemical precursors onto planar substrates is a well-developed science and technology for microelectronics. Optical fibers are an established platform for both communications technology and fundamental research in photonics. Here, we describe a hybrid technology that integrates key aspects of both engineering disciplines, demonstrating the fabrication of tubes, solid nanowires, coaxial heterojunctions, and longitudinally patterned structures composed of metals, single-crystal semiconductors, and polycrystalline elemental or compound semiconductors within microstructured silica optical fibers.
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