Related papers: Calculating the Energy Band Structure Using Sampli…
In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…
The local and overall responses of nonlinear composites are classically investigated by the Finite Element Method. We propose an alternate method based on Fourier series which avoids meshing and which makes direct use of microstructure…
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally…
In this paper, we consider band-structure calculations governed by the Helmholtz or Maxwell equations in piecewise homogeneous periodic materials. Methods based on boundary integral equations are natural in this context, since they…
Using the maximum entropy method, spectral functions of the pseudo-scalar and vector mesons are extracted from lattice Monte Carlo data of the imaginary time Green's functions. The resonance and continuum structures as well as the ground…
Energy band structure of the bilayer graphene superlattices with $\delta$-function magnetic barriers and zero average magnetic flux is studied within the four-band continuum model, using the transfer matrix method. The periodic magnetic…
The electron correlations in narrow energy bands are examined in framework of the Hubbard model. The single-particle Green function and energy spectrum are obtained in paramagnetic state at half-filling by means of new two-pole…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
The band gap energy as well as the possibility of cross luminescence processes in alkaline-earth dihalide crystals have been calculated using the ab initio Perturbed-Ion (PI) model. The gap is calculated in several ways: as a difference…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
This study presents a novel algorithm based on graph theory for the precise segmentation and measurement of detonation cells from 3D pressure traces, termed detonation lattices, addressing the limitations of manual and primitive 2D edge…
Nowadays, methods for analyzing light transmission through subwavelength structures are typically based on the mode expansion with Fourier series. However, these methods require sophisticated techniques and the solutions are in $k$-space,…
We report density functional theory calculations on the crystal structure, elastic, lattice dynamics and electronic properties of iso-structural layered monoclinic alkali azides, LiN3 and NaN3. The effect of van der Waals interactions on…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Electron transport in GaN/AlxGa1-xN superlattices is investigated using a single particle Monte Carlo approach. To establish the band structure required GaN, AlN and their ternary alloy are investigated using a single electron Monte Carlo…
We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
We present here an overview of the Fourier Transform Scanning Tunneling spectroscopy technique (FT-STS). This technique allows one to probe the electronic properties of a two-dimensional system by analyzing the standing waves formed in the…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
The discovery of new crystalline materials calls for generative models that handle periodic boundary conditions, crystallographic symmetries, and physical constraints, while scaling to large and structurally diverse unit cells. We propose a…