Related papers: New Superhard Phases for 3D C60-based Fullerites
Thanks to their unique properties single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However, the known 2-D semiconducting components, essentially…
As transistor features shrink beyond the 2 nm node, studying and designing for atomic scale effects become essential. Being able to combine conventional CMOS with new atomic scale fabrication routes capable of creating 2D patterns of highly…
A new variant of the superconducting fulleride $\mathrm{Rb_{3}C_{60}}$ is presented, with $\mathrm{^{3}He}$ atoms encapsulated in the $\mathrm{C_{60}}$ cages. The $\mathrm{^{3}He}$ nuclei act as sensitive NMR probes embedded in the…
The recently discovered structural transition in polymerized KC60 at about 50 K results in a doubling of the unit cell volume and accompanies the metal-insulator transition. Here we show that the (a+c,b,a-c) superstructure results from…
As 3D printers become more widely available, researchers are able to rapidly produce components that may have previously taken weeks to have machined. The resulting plastic components, having high surface roughness, are often not suitable…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…
Multifunctional three-dimensional (3-D) nano-architectures, integrating all device components within tens of nanometers, offer great promise for next generation electrical energy storage applications, but have remained challenging to…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
The electronic and magnetic properties of carbon nanobuds have been investigated using density functional theory. The carbon nanobuds are formed by attaching smaller fullerenes (C20, C28, C36 and C40) of variable size with (5,5) ACNT and…
In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60,000 compounds, we…
Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect…
The observation of superconductivity at 4.3 K in a new crystalline form of Na0.3CoO2*1.3H2O is reported. The new superconductor has three layers of CoO6 octahedra per crystallographic unit cell, in contrast to the previously reported…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
Semiconducting nanoparticles are the building blocks of optical nanodevices as their electronic states, and therefore light absorption and emission, can be controlled by modifying their size and shape. CdSe is perhaps the most studied of…
Assembling clusters on surfaces has emerged as a novel way to grow thin films with targeted properties. In particular, it has been proposed from experimental findings that fullerenes deposited on surfaces could give rise to thin films…
In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials, SbSeI, SbSI and SbSBr with high stability and novel…
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…