相关论文: Electronic Structure of a Chain-like Compound: TlS…

We report the electronic structure of the thermoelectric semimetal Ta$_2$PdSe$_6$ with a large thermoelectric power factor and giant Peltier conductivity by means of angle-resolved photoemission spectroscopy (ARPES). The ARPES spectra…

The structural, electronic, and optical properties of a recently synthesized thorium compound Rb2Th7Se15 have been calculated in the density functional theory framework for the first time. The calculated direct band gap was 1.471 eV…

Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…

Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…

In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…

We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…

We report on the electronic structure, density of states and transmission properties of the periodic one-dimensional Tight-Binding (TB) lattice with a single orbital per site and nearest-neighbor interactions, with a generic unit cell of…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…

An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…

The local electronic structure on nanoscale chains is investigated theoretically. We propose a mechanism to explain the even-odd oscillation of length distribution of atom chains. We study the spatial peak structure as obtained by scanning…

Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on reference interaction site model (RISM) integral equation method is developed to calculate the…

The ability in experiments to control the relative twist angle between successive layers in two-dimensional (2D) materials offers a new approach to manipulating their electronic properties; we refer to this approach as "twistronics". A…

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…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…