相关论文: 5f Delocalization of Bulk FCC Americium and the (1…

The electronic and geometrical properties of bulk americium and square and hexagonal americium monolayers have been studied with the full-potential linearized augmented plane wave (FP-LAPW) method. The effects of several common…

The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…

Electronic and magnetic properties of the fcc Americium (001) surface have been investigated via full-potential all-electron density-functional electronic structure calculations at both scalar and fully relativistic levels. Effects of…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…

We systematically investigate the electronic structures of americium (Am), curium (Cm), berkelium (Bk), and californium (Cf) in both the ambient-pressure double hexagonal close-packed (dhcp) and high-pressure face-centered cubic (fcc)…

The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…

We investigate the electronic structure of americium (Am) across its four experimentally confirmed high-pressure phases Am-I (P63/mmc), Am-II (Fm-3m), Am-III (Fddd), and Am-IV (Pnma) up to 100 GPa, using density functional theory combined…

We report computer based simulations of energetics, spectroscopy and electron-phonon interaction of americium using a novel spectral density functional method. This approach gives rise to a new concept of a many-body electronic structure…

First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…

The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…

Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory,…

The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate is found to be characterized by the coexistence of localized (f^2) and…

The mechanism of f-electron delocalization is investigated within the multi-orbital Anderson lattice model by means of diagrammatic perturbation theory from the atomic limit. The derived equations couple the intra-atomic transition…

In this communication we have studied the electronic structure, magnetic and optical properties of bcc \fecr alloys in the ferromagnetic phase. We have used the augmented space recursion technique coupled with tight-binding linearized…

We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex $4f$ and $5f$ systems. We perform calculations of praseodymium…

The electronic structure of LaOFeAs, a parent compound of iron-arsenic superconductors, is studied by angleresolved photoemission spectroscopy. By examining its dependence on photon energy, polarization, sodium dosing and the counting of…

We study the electronic structure of the Re(0001) surface by means of ab-initio techniques based on the Fully Relativistic (FR) Density Functional Theory (DFT) and the Projector Augmented-Wave (PAW) method. We identify the main surface…

An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…

Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…

We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been…