相关论文: Color centers in NaCl by hybrid functionals

We study a hybrid system consisting of a narrowband atomic optical resonance and the long-range periodic order of an opaline photonic nanostructure. To this end, we have infiltrated atomic cesium vapor in a thin silica opal photonic…

The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…

Silicon photoluminescence and lasing have been critical issues to breakthrough bottlenecks in the understanding of luminescence mechanisms. Unfortunately, long-standing disputes about the exciton recombination mechanism and fluorescence…

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…

An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…

A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…

Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…

We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…

Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…

We propose a short- and long-range corrected (SLC) hybrid scheme employing 100% Hartree-Fock (HF) exchange at both zero and infinite interelectronic distances, wherein three SLC hybrid density functionals with the D3 dispersion corrections…

The Heyd-Scuseria-Ernzerhof (HSE) hybrid functional has become a widely used tool for theoretical calculations of point defects in semiconductors. It generally offers a satisfactory qualitative description of defect properties, including…

We investigate the electronic properties of semi-metallic (12,0) carbon nanotubes in the presence of a variety of mono-, di- and hexa-vacancy defects, by using first principle DFT combined with non-equilibrium Green's function technique. We…

It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on…

We discuss the adiabatic self-trapping of small polarons within the density functional theory (DFT). In particular, we carried out plane-wave pseudo-potential calculations of the triplet exciton in NaCl and found no energy minimum…

Electronic transport through a 2D deca-nanometer length channel with correlated and anti-correlated surfaces morphologies is studied using the Keldysh non-equilibrium Green function technique. Due to the pseudo-periodicity of these…

The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…

In general the kernel of QCD's gap equation possesses a domain of analyticity upon which the equation's solution at nonzero chemical potential is simply obtained from the in-vacuum result through analytic continuation. On this domain the…

Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…

Recent laboratory efforts and telescopic observations of Europa have shown the relevance of a yellow colouration of sodium chloride (NaCl) caused by crystal defects generated by irradiation. We further investigate this process by…

We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…