Related papers: A potential superhard carbon allotrope: T5-carbon
The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its electronic structure and other properties have not yet been…
Designing new compounds with the coexistence of diverse physical properties is of great significance for broad applications in multifunctional electronic devices. In this work, based on density functional theory, we predict the coexistence…
Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightarrow Ca-V, and becomes a good superconductor in the simple…
Quantum technologies would benefit from the development of high performance quantum defects acting as single-photon emitters or spin-photon interface. Finding such a quantum defect in silicon is especially appealing in view of its favorable…
As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band…
Recent theoretical and practical research has focused on multi-component High Entropy Alloys (HEAs), which have superior mechanical and functional properties than standard alloys based on a single major element, thereby establishing a new…
We report the observation of extraordinarily robust zero-resistance superconductivity in the pressurized (TaNb)0.67(HfZrTi)0.33 high entropy alloy - a new kind of material with a body-centered cubic crystal structure made from five randomly…
The waste heat management becomes very important with increasing energy demand and limited fossil resources. Here, we demonstrate thermoelectric performance of allotropic TeSe2. Based on the first-principle calculations, we confirm the…
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…
Heterostructures of layered transition metal dichalcogenide (TMD) exhibit rich physical properties by the combination of strong electronic correlation effects in 1T layer and superconductivity in 1H layer. But the limited number of bulk TMD…
Here, we report the discovery of superconductivity in a new transition metal-chalcogenide compound, i.e. Nb2Pd0.81S5, with a transition temperature Tc > 6.6 K. Despite its relatively low Tc, it displays remarkably high and anisotropic…
The high-transition-temperature (high-Tc) superconductivity discovered recently in iron pnictides is analyzed within a perturbation theory. Specifically, the probable pairing symmetry, the doping dependence of the transition temperature and…
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…
A highly stable tungsten triboride with the Pearson symbol hP24 (hP24-WB3) is identified by using density functional theory calculations. This new structure can be derived from the well-known hP3 configuration by removing one third of…
Electrical resistivity measurements on a single crystal of the heavy-fermion superconductor CeCoIn_5 at pressures to 4.2 GPa reveal a strong crossover in transport properties near P^* \approx 1.6 GPa, where T_c is a maximum. The…
A novel two-dimensional carbon allotrope, rectangular graphyne (R-graphyne) with tetra-rings and acetylenic linkages, is proposed by first-principles calculations. Although the bulk R-graphyne exhibits metallic property, the nanoribbons of…
High-entropy ceramics (HECs) are solid solutions of inorganic compounds with one or more Wyckoff sites shared by equal or near-equal atomic ratios of multi-principal elements. Material design and property tailoring possibilities emerge from…
Rhombohedral dense forms of carbon, rh-C2 (or hexagonal h-C6), and boron nitride, rh-BN (or hexagonal h-B3N3), are derived from rhombohedral 3R graphite based on original crystal chemistry scheme backed with full cell geometry optimization…
Silica or SiO$_2$, the main constituent of earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphite like layered structure in 3D. Our theoretical analysis and numerical calculations from the…
Among the mysteries surrounding unconventional, strongly correlated superconductors is the possibility of spatial variations in their superfluid density. We use atomic-resolution Josephson scanning tunneling microscopy to reveal a strongly…