Related papers: Tight-binding molecular dynamic study of silver cl…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major…
One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…
A major hurdle in understanding the phase diagram of twisted bilayer graphene (TBLG) are the roles of lattice relaxation and electronic structure on isolated band flattening near magic twist angles. In this work, the authors develop an…
Subgroup discovery (SGD) is presented here as a data-mining approach to help find interpretable local patterns, correlations, and descriptors of a target property in materials-science data. Specifically, we will be concerned with data…
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…
The alpha-cluster states of $^{22}$Ne are studied within the framework of the semimicroscopic algebraic cluster model (SACM). The band structure, energy spectrum as well as E2 and E1 transitions are calculated and are compared with the…
Machine-learned multi-orbital tight-binding (MMTB) Hamiltonian models have been developed to describe the electronic characteristics of intermetallic compounds $\rm Mg_2Si, Mg_2Ge, Mg_2Sn$, and $\rm Mg_2Pb$ subject to strain. The MMTB…
Magic numbers in finite particle systems correspond to specific system sizes that allow configurations with low free energy, often exhibiting closed surface shells to maximize the number of nearest neighbors. Since their discovery in atomic…
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…
The ground state energies of Ag and Au in the face-centered cubic (FCC), body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like phase, and dimer were calculated as a function of bond length using density functional…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
Protein aggregation in cell membrane is vital for the majority of biological functions. Recent experimental results suggest that transmembrane domains of proteins such as $\alpha$-helices and $\beta$-sheets have different structural…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…