Related papers: New Superhard Phases for 3D C60-based Fullerites
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
Over the past 20 years, fullerides have been studied as the source of high-transition-temperature (Tc) superconductivity except for copper oxides. The recent finding of the Mott insulating state right beside superconductivity in Cs3C60 has…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
We present a study on the structural, spectroscopic, conducting and magnetic properties of Mg5C60, a two dimensional (2D) fulleride polymer. The polymer phase is stable up to the exceptionally high temperature of 823 K. Infrared and Raman…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
Local quasiparticle states around impurities provide essential insight into the mechanism of unconventional superconductivity, especially when the candidate materials are proximate to an antiferromagnetic Mott-insulating phase. While such…
Unique among alkali-doped $\textit {A}$$_3$C$_{60}$ fullerene compounds, the A15 and fcc forms of Cs$_3$C$_{60}$ exhibit superconducting states varying under hydrostatic pressure with highest transition temperatures at $T_\textrm…
Benefiting from improved stability due to stronger interlayer van der Waals interactions, few-layer fullerene networks are experimentally more accessible compared to monolayer polymeric C$_{60}$. However, there is a lack of systematic…
We suggest a new family of Co/Ni-based materials that may host unconventional high temperature superconductivity (high-T$_c$). These materials carry layered square lattices with each layer being formed by vertex-shared transition metal…
Two-dimensional (2D) materials may exhibit intriguing band structure features (e.g., Dirac points), that lay far away from the Fermi level. They are, thus, not usable in applications. The semiconducting 2D material PC6 has two Dirac cones…
Two mechanisms of changes from 2D to 3D (D = dimensionality) involving 2D C(sp2) trigonal paving to C(sp3) tetrahedral stacking are proposed through puckering of the 2D layers on one hand and interlayer insertion of extra C on the other…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
The simulated matter distribution on large scales is studied using core-sampling, cluster analysis, inertia tensor analysis, and minimal spanning tree techniques. Seven simulations in large boxes for five cosmological models with COBE…
Packings of hard polyhedra have been studied for centuries due to their mathematical aesthetic and more recently for their applications in fields such as nanoscience, granular and colloidal matter, and biology. In all these fields, particle…
The static dielectric response of C60, C180, C240, C540, C720, C960, C1500, and C2160 fullerenes is characterized by an all-electron density-functional method. First, the screened polarizabilities of C60, C180, C240, and C540, are…
Through machine learning force field accelerated structure search combined with first-principles calculations, we have studied the structures of new C-N compounds with different stoichiometric ratios, and found twelve new superhard C-N…
The hardcore extended Bose Hubbard model on a bilayer square lattice with attractive (repulsive) interplane (intraplane) interactions has been investigated numerically. Focusing on the strong interplane hopping parameter regime, triplet…
Nickel molybdate (NiMoO$_{4}$) nanowires were prepared on chemical-vapor-deposition-grown three-dimensional graphene skeletons by hydrothermal method. The X-ray diffraction and Raman results show that NiMoO$_{4}$ is $\alpha{}$ phase. This…
Two-dimensional polyaniline sheet has been recently synthesized and found that it is a semiconductor with indirect band gap. Polyaniline nanoribbons decomposed from two-dimensional polyaniline sheet (C3N sheet) are investigated using…
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4…