Related papers: New Superhard Phases for 3D C60-based Fullerites
Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
Superconductivity in low-dimensional compounds has long attracted much interest. Here we report superconductivity in a low-dimensional ternary telluride Ta4Pd3Te16 in which the repeating layers contain edge-sharing octahedrally-coordinated…
We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60,…
The packing of hard spheres (HS) of diameter $\sigma$ in a cylinder has been used to model experimental systems, such as fullerenes in nanotubes and colloidal wire assembly. Finding the densest packings of HS under this type of confinement,…
Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…
The spatial distributions of electric charges forming the C60 shell have been analyzed with the Poisson equation. It has been shown that the modification of formulas for the rectangular-potential-well as a model potential of the C60 shell…
We designed and investigated a series of ternary hydride compounds MXH$_{12}$ crystallizing in the cubic $Pm\overline{3}m$ structure as potential rare-earth and alkaline-earth superconductors. First-principles calculations were performed on…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
Block copolymer melts self-assemble in the bulk into a variety of nanostructures, making them perfect candidates to template the position of nanoparticles. The morphological changes of block copolymers are studied in the presence of a…
Quasi one dimensional materials provide a compelling platform where reduced dimensionality stabilizes intertwined topological and superconducting phases. Here we report superconductivity in a new Bi based quasi 1D compound, PtPb3Bi, which…
Layered material structures play a key role in enhancing electron-electron interactions to create correlated metallic phases that can transform into unconventional superconducting states. The quasi-two-dimensional electronic properties of…
Putative global minima have been located for clusters interacting with an aluminium glue potential for N<190. Virtually all the clusters have polytetrahedral structures, which for larger sizes involve an ordered array of disclinations that…
Symbolic and graphical tools, such as Mathematica, enable precise visualization and analysis of void spaces in sphere packings. In the cubic close packing (CCP, or face-centred cubic packing; FCC) arrangement these voids can be partitioned…
The emergent phenomena such as superconductivity and topological phase transitions can be observed in strict two-dimensional crystalline matters. Artificial interfaces and one atomic thickness layers are typical 2D materials of this kind.…
Buckminsterfullerene, C$_{60}$, has not only a beautiful truncated icosahedral (soccerball) shape, but simple H\"uckel calculations predict a three-fold degenerate lowest unoccupied molecular orbital (LUMO) which can accomodate up to six…
Two-dimensional (2D) polyaniline sheet has been recently synthesized and showed that it is a semiconductor with indirect band gap. In this research, we examine electrical and mechanical properties of a fully hydrogenated 2D polyaniline…
We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…
Three-dimensional obstructed atomic insulators (OAIs) are characterized by the appearance of floating surface states (FSSs) at specific surfaces. Benefiting from this feature, our study here shows the presence of abundant surface-semimetal…