Related papers: A Single Twist-Angle Selection Method for the Elec…
Van der Waals layered materials with well-defined twist angles between the crystal lattices of individual layers have attracted increasing attention due to the emergence of unexpected material properties. As many properties critically…
The current investigation focuses on detailed analysis of the anchor based optimization approach (ABOA), its comparison with alternative global fitting protocols and on the global analysis of the truncation of basis effects in the…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
An approach to analyzing the spinor wave functions that appear in the electronic structure calculations when taking the spin-orbit interaction into account is developed. It is based on the projection analysis of angular parts of wave…
Twisted van der Waals heterostructures unravel a new platform to study strongly correlated quantum phases. The interlayer coupling in these heterostructures is sensitive to twist angles ($\theta$) and key to controllably tune several exotic…
There have been many efforts to correct systematic effects in astronomical light curves to improve the detection and characterization of planetary transits and astrophysical variability. Algorithms like the Trend Filtering Algorithm (TFA)…
The generalized tight-binding model is developed to investigate the magneto-electronic properties in twisted bilayer graphene system. All the interlayer and intralayer atomic interactions are included in the Moire superlattice. The twisted…
Feature selection from a large number of covariates (aka features) in a regression analysis remains a challenge in data science, especially in terms of its potential of scaling to ever-enlarging data and finding a group of scientifically…
Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hampered by the high computational cost of accurate…
Twisted bilayers of transition metal dichalcogenides (TMDC) form moir\'e superlattices resulting in moir\'e minibands in momentum space and hosting localized excitons in real space. While moir\'e superlattices provide access to Mott-Hubbard…
The interlayer energy of the twisting bilayer graphene is investigated by the molecular mechanics method using both the registry-dependent potential and the Lennard-Jones potential. Both potentials show that the interlayer energy is…
The present work provides a profound analytical and numerical analysis of the material properties of SFRC on the mesoscale as well as the resulting correlation structure taking into account the probabilistic characteristics of the fiber…
In this communication we have studied the electronic structure, magnetic and optical properties of bcc \fecr alloys in the ferromagnetic phase. We have used the augmented space recursion technique coupled with tight-binding linearized…
Small-angle scattering (SAS) intensities observed experimentally are often characterized by the presence of successive power-law regimes with various scattering exponents whose values vary from -4 to -1. This usually indicates multiple…
We study a one-band Hubbard model of twisted bilayer cuprates with a twist angle of $53.13^\circ$. By introducing an inter-layer bias, we simulate heterobilayers of different dopings. Using the variational cluster approximation (VCA) we…
Reducing the intensity of wind excitation via aerodynamic shape modification is a major strategy to mitigate the reaction forces on supertall buildings, reduce construction and maintenance costs, and improve the comfort of future occupants.…
The twist-3 collinear factorization framework has drawn much attention in recent decades as a successful approach in describing the data for single spin asymmetries (SSAs). Many SSAs data have been experimentally accumulated in a variety of…
Two-dimensional van der Waals materials offer exceptional tunability in their electronic properties. In this paper, we explore how twisting and hydrostatic pressure can be leveraged to engineer the electronic and optical characteristics of…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…