Related papers: Is There a Stable Bucky-diamond Structure for SiC …
Traditionally, the condensation sequence of circumstellar dust is predicted based on the thermodynamic stabilities of specific condensates in the macroscopic bulk phase. However, at the (sub-)nanometer scale clusters with non-crystalline…
Kagome metals AV$_3$Sb$_5$~(A = K, Rb, Cs) are recently discovered platforms featuring an unusual charge-density-wave (CDW) order and superconductivity. The electronic band structure of a kagome lattice can host both flat bands as well as…
Intermetallics, which encompass a wide range of compounds, often exhibit similar or closely related crystal structures, resulting in various intermetallic systems with structurally derivative phases. This study examines the hypothesis that…
Crystal defects can confine isolated electronic spins and are promising candidates for solid-state quantum information. Alongside research focusing on nitrogen vacancy centers in diamond, an alternative strategy seeks to identify new spin…
It is shown that the rotational band structure of the cluster states in 12C and 16O can be understood in terms of the underlying discrete symmetry that characterizes the geometrical configuration of the alpha-particles, i.e. an equilateral…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
The ability to construct 2D systems, beyond materials natural formation, enriches the search and control capability of new phenomena. For instance, the synthesis of topological lattices of vacancies on metal surfaces through scanning…
The structure of the mirror nuclei $^9$Be and $^9$B is studied in a microscopic $\alpha+ \alpha+ n$ and $\alpha+ \alpha+ p$ three-cluster model using a fully antisymmetrized 9-nucleon wave function. The two-nucleon interaction includes…
Distribution of black spot defects and small clusters in 1 MeV krypton irradiated 3C-SiC has been investigated using advanced scanning transmission electron microscopy (STEM) and TEM. We find that two thirds of clusters smaller than 1 nm…
The realization of air-stable 2D metals epitaxial to SiC and capped by graphene creates a potentially immense chemical space of 2D metals and alloys that could expand the variety of solid-state excitations unique to 2D metals beyond what is…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
The decay of $^{56}Ni^*$, formed in $^{32}S+^{24}Mg$ reaction at the incident energies $E_{cm}$=51.6 and 60.5 MeV, is calculated as a cluster decay process within the Preformed Cluster-decay Model (PCM) of Gupta et al. re-formulated for hot…
The structure of $^{34}$Si was studied through $\gamma$ spectroscopy separately in the $\beta^-$ decays of $^{34}$Mg and $^{34}$Al at the ISOLDE facility of CERN. Different configurations in $^{34}$Si were populated independently from the…
Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is…
The phase diagram and sound velocities of the Fe-Si binary alloy, crucial for understanding the Earth's core, are determined at inner core boundary pressure with \textit{ab-initio} accuracy through deep-learning-aided hybrid Monte Carlo…
In the framework of the relativistic mean field model with Thomas-Fermi approximation, we study the structures of low density nuclear matter in a three-dimensional geometry with reflection symmetry. The numerical accuracy and efficiency are…
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
The neutrally-charged silicon vacancy in diamond is a promising system for quantum technologies that combines high-efficiency, broadband optical spin polarization with long spin lifetimes (T2 ~ 1 ms at 4 K) and up to 90% of optical emission…
The atomic orbital basis and atomic pseudopotential for electron-ion interaction in framework of density function theory used to calculate C70H84 spin polarized diamond cluster with neutral vacancy. The band gap has been found to be 1.70…