相关论文: Optical Absorption Study by Ab initio Downfolding …

The far-infrared absorption of a two-dimensional electron gas with a square-lattice modulation in a perpendicular constant magnetic field is calculated self-consistently within the Hartree approximation. For strong modulation and short…

The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…

Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies…

Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field,…

A computationally efficient Green's function approach is developed to evaluate the optical properties of nanostructures using a GW formalism applied on top of a tight-binding and mean-field Hubbard model. The use of the GW approximation…

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\pi$ we introduce a framework for high-throughput first principles calculations…

The bootstrap method aims to solve problems by imposing constraints on the space of physical observables, which often follow from physical assumptions such as positivity and symmetry. Here, we employ a bootstrap approach to study…

Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain $[LiH]_{\infty}$ and beryllium hydride $[Be_{2}H_{4}]_{\infty}$. First, employing a Wannier-function-based approach, the…

In this paper, we provide a comprehensive theoretical analysis of the electronic structure of InAs(111) surfaces with a special attention paid to the energy region close to the fundamental bandgap. Starting from the bulk electronic…

Here we propose an exact formalism, off-shell effective energy theory (OET), which provides a thermodynamic description of a generic quantum Hamiltonian. The OET is based on a partitioning of the Hamiltonian and a corresponding density…

The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…

We report studies of the electronic structure and elementary excitations of doped and undoped cuprate chains, ladders and planes. Using high energy spectroscopies such as x-ray absorption, core level photoemission and angle resolved…

The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…

Angular resolved electron energy-loss spectroscopy (EELS) gives access to the momentum and the energy dispersion of electronic excitations and allows to explore the transition from individual to collective excitations. Dimensionality and…

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…

Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…

Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally…

The Hamiltonian size reduction method or the mode space method applicable to general heterogeneous structures is developed in this work. The effectiveness and accuracy of the method are demonstrated for four example devices of GaSb/InAs…

We develop a tight-binding model description of semi-Dirac electronic spectra, with highly anisotropic dispersion around point Fermi surfaces, recently discovered in electronic structure calculations of VO$_2$/TiO$_2$ nano-heterostructures.…

We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…