相关论文: Color centers in NaCl by hybrid functionals

Recently, the discovery of room-temperature superconductivity (SC) was experimentally realized in the fcc phase of LaH$_{10}$ under megabar pressures. This SC of compressed LaH$_{10}$ has been explained in terms of strong electron-phonon…

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…

The optoelectronic and excitonic properties in a series of linear acenes (naphthalene up to heptacene) are investigated using range-separated methods within time-dependent density functional theory (TDDFT). In these rather simple systems,…

There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…

Density functional theory (DFT) within the local density approximation (LDA) is used to understand the electronic properties of Na1/3CoO2 and Na1/3CoO2(H2O)4/3, which was recently found to be superconducting1. Comparing the LDA charge…

The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…

Continuum-buried defect states in semiconductors are generally expected to be optically inactive due to their strong coupling to continuum bands. Here, we show that such defects can instead host radiative electronic bound states in the…

Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…

We propose a practical way to overcome the ubiquitous problem of the overestimation of the zero-bias and zero-temperature conductance, which is associated to the use of local approximations to the exchange-correlation functional in…

We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…

We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…

The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution…

The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to improve the accuracy of standard semilocal functionals such as Perdew-Burke-Ernzerhof (PBE), particularly for semiconductor band gaps. They also have a…

For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…

We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) [semi-local, orbital-independent, producing accurate semiconductor gaps. see F.…

The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…

We carried out numerical calculations by an extended-Hueckel program in order to check the analytical results reported in the preceding Part I and Part II. We typically consider alkali halide clusters composed of some tens of constituent…

The discontinuous character of the exact exchange-correlation $(xc)$ energy functional of Density Functional Theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an \emph{ab-initio} $xc$…

We employ density functional theory calculations to examine the effect of various exchangecorrelation (XC) functionals, including the Perdew Burke Ernzerhof generalized gradient approximation (PBE), the modified Perdew Burke Ernzerhof…

The BEC-BCS crossover in QCD at finite baryon and isospin chemical potentials is investigated in the Nambu--Jona-Lasinio model. The diquark condensation in two color QCD and the pion condensation in real QCD would undergo a BEC-BCS…