Related papers: Tight-Binding Study of Boron Structures
The full potential linearized augmented plane wave (FLAPW) method was used to study the crystal structure and electronic structure properties of PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band structure and…
We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…
The exploration of quantum phenomena in complex materials such as moir\'e superlattices is limited by the O(N^3) scaling of conventional electronic structure methods. Here we introduce a high-performance tight-binding framework that reduces…
We initially consider a single-particle tight-binding model on the Regularized Apollonian Network (RAN). The RAN is defined starting from a tetrahedral structure with four nodes all connected (generation 0). At any successive generations,…
The thermodynamic binding networks (TBN) model is a tool for studying engineered molecular systems. The TBN model allows one to reason about their behavior through a simplified abstraction that ignores details about molecular composition,…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
By electron and X-ray diffraction we establish that the CrB$_4$ compound discovered over 40 years ago crystallizes in the $oP10$ (\emph{Pnnm}) structure, in disagreement with previous experiments but in agreement with a recent…
The $Wtb$ vertex structure and the search for new anomalous couplings is studied using top quark measurements obtained at the LHC, for a centre-of-mass energy of 8 TeV. By combining the latest and most precise results on the single top…
This work provides a mathematical framework for elucidating physical mechanisms for confining waves at subwavelength scales in periodic systems of nonlinear resonators. A discrete approximation in terms of the linear capacitance operator is…
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
The structure of single-$\Lambda$ hypernuclei is studied using the chiral hyperon-nucleon potentials derived at leading order (LO) and next-to-leading order (NLO) by the J\"{u}lich--Bonn--Munich group. Results for the separation energies of…
In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons,…
General non-standard $tbW$ couplings are studied as model independently as possible based on the effective Lagrangian consisting of the dimension-6 operators, which is an extension of the standard-model Lagrangian. The $tbW$-interaction…