相关论文: Systematic Study of Electron Localization in an Am…

A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…

From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide a simple analysis to explain the observation and perform a…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…

We study the spatial structure of wave functions with exceptionally high local amplitudes in the Anderson model of localisation. By means of exact diagonalisations of finite systems, we obtain and analyse images of these wave functions: we…

The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication $O$-band,…

Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…

We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

The many-body wave-function of an interacting one-dimensional electron system is probed, focusing on the low-density, strong interaction regime. The properties of the wave-function are determined using tunneling between two long, clean,…

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…

First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…

We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…

The spin-polarization at the V(001) surface has been studied by using different local (LSDA) and semilocal (GGA) approximations to the exchange-correlation potential of DFT within two ab initio methods: the all-electron TB-LMTO-ASA and the…

Graphene antidot lattices have recently been proposed as a new breed of graphene-based superlattice structures. We study electronic properties of triangular antidot lattices, with emphasis on the occurrence of dispersionless (flat) bands…

Electronic properties of III-V semiconductor alloys are examined using first principles with the focus on the spatial localization of electronic states. We compare localization at the band edges due to various isovalent impurities in a host…

Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…

Numerical studies of amorphous silicon in harmonic approximation show that the highest 3.5% of vibrational normal modes are localized. As vibrational frequency increases through the boundary separating localized from delocalized modes, near…