Related papers: Tight-Binding Study of Boron Structures
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
Sliding ferroelectricity in bilayer hexagonal boron nitride (h-BN) offers compelling prospects for next-generation non-volatile memory, yet the atomistic dynamics of electric-field-driven polarization switching remain poorly understood.…
The complex collisional properties of atoms fundamentally limit investigations into a range of processes in many-atom ensembles. In contrast, the bottom-up assembly of few- and many-body systems from individual atoms offers a controlled…
Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons $\sigma, \omega, \rho$ and $\pi$ with density-dependent meson-nucleon couplings. The criteria…
We present high precision benchmark calculations for the triton binding energy using the most recent, phase equivalent realistic nucleon-nucleon (NN) potentials and the Tuscon-Melbourne pi-pi three-nucleon force (3NF). That 3NF is included…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Negatively charged boron vacancies (VB-) in hexagonal boron nitride (h-BN) are a rapidly developing qubit platform in two-dimensional materials for solid-state quantum applications. However, their spin coherence time (T2) is very short,…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…
We have developed the tight-binding theory to study electronic and optical properties of type-II heterostructures CA/C'A' grown from the zinc-blende semiconductors CA and C'A' along the crystallographic direction [001]. The sp^3s*…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
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…
The phonon-mode decomposition of the electron-phonon coupling in the MgB2-like system Li_{1-x}BC is explored using first principles calculations. It is found that the high temperature superconductivity of such systems results from extremely…
A theoretical model is presented to compute the electronic band structures and optical absorption spectra for twisted incommensurate few-layers graphene (tLFG) systems of arbitrary architecture. This is accomplished using an integrated…
Results of charge form factors calculations for several unstable neutron-rich isotopes of light, medium and heavy nuclei (He, Li, Ni, Kr, Sn) are presented and compared to those of stable isotopes in the same isotopic chain. For the lighter…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
In this paper, we use Topological Data Analysis (TDA), a mathematical approach for studying data shape, to analyse Fast Radio Bursts (FRBs). Applying the Mapper algorithm, we visualise the topological structure of a large FRB sample. Our…
First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and…
We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorous contin- uum description of the elastic response is…
Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si…
We extend Expanded Wang-Landau (EWL) simulations beyond classical systems and develop the EWL method for systems modeled with a tight-binding Hamiltonian. We then apply the method to determine the partition function and thus all…