Related papers: A potential superhard carbon allotrope: T5-carbon
Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…
Layered transition-metal tellurides have attracted considerable attention because of their rich physics; for example, tungsten ditelluride WTe2 exhibits extremely large magnetoresistance; the tritelluride ZrTe3 shows a charge density wave…
Point defect quantum bits in semiconductors have the potential to revolutionize sensing at atomic scales. Currently, vacancy related defects, such as the NV center in diamond and the VB$^-$ in hexagonal boron nitride (hBN), are at the…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge.…
Atomically thin graphene exhibits fascinating mechanical properties, although its hardness and transverse stiffness are inferior to those of diamond. To date, there hasn't been any practical demonstration of the transformation of…
The Vickers hardness of polycrystalline {\gamma}-B was measured using a diamond indentation method. The elastic properties of polycrystalline {\gamma}-B (B=213.9 GPa, G=227.2 GPa, and E=503.3 GPa) were determined using ultrasonic…
Superconductivity is observed with critical temperatures near 9K in the tetragonal compound Mo5PB2. This material adopts the Cr5B3 structure type common to supercondcuting Nb5Si3-xBx, Mo5SiB2, and W5SiB2, which have critical temperatures of…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Here we report the TiVNbTa medium-entropy alloy (MEA) superconductor with the mixed 3d - 5d elements synthesized by an arc-melting method. The TiVNbTa material has a body-centered cubic structure. The superconducting properties of TiVNbTa…
The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…
The two kinds of carbyne, i.e., cumulene and polyyne, are investigated by the first principles, where the mechanical properties, electronic structure, optical and phonon properties of the two carbynes are calculated. The results on the…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental…
Materials featuring kagome lattices have attracted significant research interest due to their unique geometric frustration, which gives rise to rich physical phenomena such as non-trivial topology, spin fluctuations, and superconductivity.…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
The in-plane complex optical properties of the iron-chalcogenide superconductor FeTe0.55Se0.45 have been determined above and below the critical temperature Tc = 14 K. At room temperature the conductivity is described by a…
Topological superconductors (TSCs) are of significant current interest because they offer promising platforms for finding Majorana fermions. Here we report a new superconductor synthesized by intercalating Cu into a naturally-formed…
Clathrates are lightweight, cage-like, fully-sp3 three dimensional (3D) structures that are experimentally-available for several host elements of the IV group. However, carbon clathrates are as yet hypothetical structures. Herein, the…
We present an infrared spectroscopy study of the layered topological semimetal TaNiTe$_5$, a material with a quasi-one-dimensional structure and strong in-plane anisotropy. Despite its structural features, infrared reflectivity and…