相关论文: Carbon Vacancy Formation in Binary Transition Meta…
Radiative association cross sections and rates are computed, using a quantum approach, for the formation of C$_2$ molecules (dicarbon) during the collision of two ground state C($^3$P) atoms. We find that transitions originating in the…
Transition metal (TM) defects in silicon carbide have favorable spin coherence properties and are suitable as quantum memory for quantum communication. To characterize TM defects as quantum spin-photon interfaces, we model defects that have…
Based on our prior accurate determination of fundamental parameters for 36 Galactic A-, F- and G-type supergiants and bright giants (luminosity classes I and II), we undertook a non-LTE analysis of the carbon abundance in their atmospheres.…
Abundances of Li, heavy elements and carbon isotope ratios have been measured in 12 J-type galactic carbon stars. The abundance analysis shows that in these stars the abundances of s-process elements with respect to the metallicity are…
Carbon mineralization in basaltic rocks may offer rapid, permanent \ce{CO2} storage, yet fundamental controls on reactive transport and precipitation patterns remain poorly understood. This study integrates flow-through experiments at…
We have systematically studied the mechanical stability of all noble metal carbides with the rock-salt structure by calculating their elastic constants within the density function theory scheme. It was found that only four carbides (RuC,…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrodes due to their ability to convert energy electrochemically…
The thermochemistry of the carbon clusters C$_n$ (n=2--10) has been revisited by means of W4 theory and W3.2lite theory. Particularly the larger clusters exhibit very pronounced post-CCSD(T) correlation effects. Despite this, our best…
A complex carbide Ta$_{2}$S$_{2}$C consists of van der Waals (vdw)-bonded layers with a stacking sequence $...$ C-Ta-S-vdw-S-Ta-C- $...$ along the c axis. The magnetic properties of this compound have been studied from DC and AC magnetic…
We investigated the chemical evolutions of gas phase and grain surface species across the Taurus molecular cloud-1 (TMC-1) filament from translucent phase to dense phase. By comparing observations with modeling results from an up-to-date…
Transition-metal-based carbides (TMCs), renowned for their exceptional hardness, mechanical strength, and thermal properties, have recently emerged as promising candidates for topological superconductivity. In this study, we synthesized ReC…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
High entropy materials (HEMs) are of great interest for their mechanical, chemical and electronic properties. In this paper we analyse (TaNbHfTiZr)C, a carbide type of HEM, both in crystalline and amorphous phases, using density functional…
Spin defects in wide-bandgap semiconductors provide a promising platform to create qubits for quantum technologies. Their synthesis, however, presents considerable challenges, and the mechanisms responsible for their generation or…
We investigate a disordered single-walled carbon nanotube (SWCNT) in an effective medium super cell approximation (EMSCA). First type of disorder that we consider is the presence of vacancies. Our results show that the vacancies induce some…
A detailed first-principle study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (MX${}_2$; M= transition metal such as Mo, W and X= S, Se, Te), in the…
Context. Dynamical studies suggest that most circumbinary discs (CBDs) should be coplanar. However, some theoretical works show that under certain conditions a CBD can become polar, which means that its rotation vector is orthogonal with…
The crystal structure and chemical bonding of magnetron-sputtering deposited nickel carbide Ni$_{1-x}$C$_{x}$ (0.05$\leq$x$\leq$0.62) thin films have been investigated by high-resolution X-ray diffraction, transmission electron microscopy,…
For a given crystal structure, say body-centred-cubic, the many-body Hamiltonian in which nuclear and electron motions are to be treated from the outset on the same footing, has parameters, for the elements, which can be classified as (i)…