相关论文: Stable fourfold configurations for small vacancy c…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
Ordering of the tetrahedral site vacancies in two crystals of refined compositions K0.93(1)Fe1.52(1)Se2 and K0.862(3)Fe1.563(4)Se2 produces a fivefold expansion of the parent ThCr2Si2 unit cell in the ab plane which can accommodate 20%…
The formation of framework vacancies in Si- and Ge-based type-I clathrates is studied as function of filling the cages with K and Ba atoms using density-functional theory. Our analysis reveals the relevance of structural disorder, geometric…
We report the realization of the optically induced inverse population of the ground-state spin sublevels of the silicon vacancies ($V_{\mathrm{Si}}$) in silicon carbide (SiC) at room temperature. The data show that the probed silicon…
The stability of the linear chain structure of three $\alpha$ clusters for $^{12}$C against the bending and fission is investigated in the cranking covariant density functional theory, in which the equation of motion is solved on a 3D…
We calculate stable arrangements for a single superfluid vortex pinned to the wall of a stationary cylindrical container. We find that, independent of the details of the pinning site, stable vortices must subtend most of the cell…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
The structure of the $5q$ configuration states with strangeness ${\cal{S}}=+1$ is further studied in the chiral SU(3) quark model based on our previous work. We calculate the energies of fifteen low configurations of the $5q$ system, four…
In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the…
The divacancy comprising two neighboring vacant sites in the SiC lattice is a promising defect for applications in quantum technology. So far, most work is concerned with the divacancy in 4H-SiC, whereas the divacancies in 6H- and 3C-SiC…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
A new type of compositionally complex (medium- or high-entropy) M5Si3 silicides is synthesized. Both (V1/5Cr1/5Nb1/5Ta1/5W1/5)5Si3 and (Ti1/5Zr1/5Nb1/5Mo1/5Hf1/5)5Si3 form single-phase homogenous solid solutions. Notably,…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
We report on first-principles total-energy and phonon calculations that clarify structural stability and electronic properties of freestanding bilayer silicene. By extensive structural exploration, we reach all the stable structures…
The electronic state around a single vacancy in silicon crystal is investigated by using the Green's function approach. The triply degenerate charge states are found to be widely extended and account for extremely large elastic softening at…
The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…