Related papers: PYATB: An Efficient Python Package for Electronic …
Artificial electronic lattices, created atom by atom in a scanning tunneling microscope, have emerged as a highly tunable platform to realize and characterize the lowest-energy bands of novel lattice geometries. Here, we show that…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
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…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
PtBi$_2$ is a polymorphic system with interesting electronic properties. Here we report optimized crystal growth and structural characterization of pyrite-type and trigonal modification of PtBi$_2$. Selected area electron diffraction, X-ray…
This work investigates the electronic properties of twisted bilayer graphene (TBG) through computational calculations, with the aim of understanding the emergence of flat bands and conditions favorable for superconductivity close to the…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
Studying optical properties of organic materials is important due to the rapid development of organic light-emitting diodes, solar cells, and photon detectors. Here for the first time we have performed tight-binding calculations for singlet…
HYPERTILING is a high-performance Python library for the generation and visualization of regular hyperbolic lattices embedded in the Poincar\'e disk model. Using highly optimized, efficient algorithms, hyperbolic tilings with millions of…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
As a prototypical Mott insulator with ferromagnetic ordering, YTiO3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO…
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…
I present a Python package developed for fitting Voigt profiles to absorption lines. The software fits multiple components for various atomic lines simultaneously allowing parameters to be tied and fixed. Moreover, the code is able to…
Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…
In the analysis of the heavy electron systems, theoretical models with c-f hybridization gap are often used. We point out that such a gap does not exist and the simple picture with the hybridization gap is misleading in the metallic…
In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…