Related papers: New Superhard Phases for 3D C60-based Fullerites
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
We have discovered a new compound of the composition ScPd2Al3 crystallizing in unknown structure type. Moreover, ScPd2Al3 reveals polymorphism. We have found an orthorhombic crystal structure at room temperature and a high temperature cubic…
Empirical evidence in heavy fermion, pnictide, and other systems suggests that unconventional superconductivity appears associated to some form of real-space electronic order. For the cuprates, despite several proposals, the emergence of…
The Moore's law in the semiconducting industry has faltered as the three-dimensional (3D) Si-based transistors has approached their physical limit with the downscaling. The carrier mobility $\rm \mu $, critical to the device's performance,…
We investigate the dimerization and fusion of C60 molecules to form various C60 dimers when pushed against each other at several inter-molecular distances. We study the stability of this dimerized C60 molecule based on its binding strength…
We report the preparation of novel one-dimensional (1D) C60 nanostructures on rippled graphene. Through careful control of the subtle balance between the linear periodic potential of rippled graphene and the C60 surface mobility, we…
The electron--phonon coupling in fullerene C28 has been calculated from first principles. The value of the associated coupling constant lambda/N(0) is found to be a factor three larger than that associated with C60. Assuming similar values…
In a comprehensive study on several samples we demonstrate for our laboratory-based computed tomography system resolutions down to 150nm. The achieved resolution is validated by imaging com-mon test structures in 2D and Fourier Shell…
Novel ultra-hard carbon allotrope is proposed with mechanical, dynamic, and thermal properties like diamond. Based on energy criteria from computations within density functional theory DFT, tetragonal C8 stoichiometry is identified as a…
We investigate the strong-coupling phases that may arise in 3D Dirac and Weyl semimetals under the effect of the long-range Coulomb interaction, considering the many-body theory of these electron systems as a variant of the conventional…
We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u three-fold electronic state which is relevant for the superconducting transition in electron doped…
We consider a ternary mixture of hard colloidal spheres, ideal polymer spheres, and rigid vanishingly thin needles, which model stretched polymers or colloidal rods. For this model we develop a geometry-based density functional theory,…
Superconductor research has traditionally depended on experiments and theoretical approaches. However, the rapid advancement of data-driven methods and machine learning (ML) has opened avenues for accelerating superconductor discovery.…
The lightweight high entropy alloy represents an innovative class of multicomponent systems that combine low density with the exceptional mechanical properties of high-entropy alloys. We present a detailed synthesis and investigation of a…
Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$…
A superconducting hybrid structure composed of three layers is considerated.The 2D layers interact mutually by higher grade inter-layer couplings.We determine the possible superconducting modes. Those solutions enable to discuss the…
Hot carriers, inheriting excess kinetic energy from high-energy photons, underpin numerous optoelectronic applications involving non-equilibrium transport processes. Current research on hot carriers has predominantly focused on inorganic…
Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. We parameterize the fully…
Extending chip performance beyond current limits of miniaturisation requires new materials and functionalities that integrate well with the silicon platform. Germanium fits these requirements and has been proposed as a high-mobility channel…
We identify by ab initio calculations a new type of three-dimensional carbon allotropes constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C$_8$ lattice. The resulting $sp+sp^3$-hybridized cubane-yne and…