相关论文: A meta-generalized gradient approximation-based ti…
The exciton binding energy ($E_b$) is a key parameter that governs the physics of many optoelectronic devices. At their best, trustworthy and precise measurements of $E_b$ challenge theoreticians to refine models, are a driving force in…
We propose a method for estimating the bone mineral density (BMD) from a plain x-ray image. Dual-energy X-ray absorptiometry (DXA) and quantitative computed tomography (QCT) provide high accuracy in diagnosing osteoporosis; however, these…
Both theoretical and experimental analysis are carried out to understand the physical properties of the fascinating electronic and optical properties of antimony tungstate (Sb$_2$WO$_6$). The nanosized ($\sim 40-80~nm$) material is produced…
Structural, electronic and optical properties of Cu2ZnSn(SxSe1-x)4 semiconductors are studied theoretically for different concentration of S and Se anions. The optical properties are calculated at three levels of theory, in the generalized…
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering…
We propose herein a method of material-structure integrated design for broadband absorption of dielectric metamaterial, which is achieved by combination of genetic algorithm and simulation platform. A multi-layered metamaterial absorber…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
Twisted van der Waals heterostructures and the corresponding superlattices, moire superlattices, are remarkable new material platforms, in which electron interactions and excited-state properties can be engineered. Particularly, the band…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
We present a unified description of the excitonic properties of four monolayer transition-metal dichalcogenides (TMDC's) using an equation of motion method for deriving the Bethe-Salpeter equation in momentum space. Our method is able to…
As a rapidly expanding family of two dimensional (2D) materials, MXenes have recently gained considerable attention due to their appealing properties. Here, by developing a solution based coating method that enables transfer free and layer…
We investigate the scattering and absorption of light by random ballistic aggregates of spherical monomers. We present a general measure for the porosity of an irregular particle. Three different classes of ballistic aggregates are…
Substrates have strong effects on optoelectronic properties of two-dimensional (2D) materials, which have emerged as promising platforms for exotic physical phenomena and outstanding applications. To reliably interpret experimental results…
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…
Monolayer transition-metal dichalcogenides (ML-TMDs) offer exciting opportunities to test the manifestations of many-body interactions through changes in the charge density. Tuning the charge density by a gate voltage leads to profound…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
We show how to calculate the optical functions of a nanoplatelet, taking into account the effect of a dielectric confinement on excitonic states. Real density matrix approach is employed to obtain analytical and semi-analytical relations…