相关论文: Carbon Vacancy Formation in Binary Transition Meta…
In part I of this paper a modified BCS mechanism of Cooper pair formation of electrons was proposed. This mechanism is connected with the existence of a narrow, roughly half-filled "superconducting energy band" of given symmetry. The…
12C/13C isotopologue abundance anomalies have long been predicted for gas-phase chemistry in molecules other than CO and have recently been observed in the Taurus molecular cloud in several species hosting more than one carbon atom, i.e.…
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…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
A screening study of the steam reforming reaction (CH_4 + H_2O -> CO + 3H_2) on early transition-metal carbides (TMC's) is performed by means of density-functional theory calculations. The set of considered surfaces includes the…
We have compiled composition, luminosity, and binarity information for carbon-enhanced, metal-poor (CEMP) stars reported by recent studies. We divided the CEMP star sample into two classes, having high and low abundances, respectively, of…
We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
We conduct a population synthesis study using the binary population synthesis code compas to explore the formation of circumbinary disks (CBDs) following the common envelope evolution (CEE) phase of a giant star and a neutron star (NS) or…
We performed molecular dynamics simulations of coalescence of two vacancies in a tungsten (W) crystal to elucidate the effect of temperature and hydrogen atoms. Simulations were performed for two types of vacancy structures, $\mathrm{V}_9 +…
Recently, competing electronic instabilities, including superconductivity and density-wave-like order, have been discovered in vanadium-based kagome metals AV3Sb5 (A = K, Rb, Cs) with a nontrivial band topology. This finding stimulates wide…
While the formal valence and charge state concepts have been tremendously important in materials physics and chemistry, their very loose connection to actual charge leads to uncertainties in modeling behavior and interpreting data. We point…
The buffer carbon layer obtained in the first instance by evaporation of Si from the Si-rich surfaces of silicon carbide (SiC) is often studied only as the intermediate to the synthesis of SiC supported graphene. In this work, we explore…
The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…
Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…
Chalcogen vacancies in the semiconducting monolayer transition-metal dichalcogenides (TMDs) have frequently been invoked to explain a wide range of phenomena, including both unintentional p-type and n-type conductivity, as well as sub-band…
We show the effect of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb$_2$C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For the…
Silicon carbide (SiC) is one of the major cosmic dust components in carbon-rich environments. However, the formation of SiC dust is not well understood. In particular, the initial stages of the SiC condensation (i.e. the SiC nucleation)…