We present ab initio calculations of the exchange coupling for Co/Ir systems using a self-consistent full-potential linearized augmented plane-wave (FLAPW) method. The local spin density approximation (LSDA) as well as the generalized gradient approximation of (GGA) are used to treat the...

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local...

Mechanism of the associative desorption of oxygen from the Pt(111) surface has been studied on atomic level by means of DFT/GGA calculations and kinetic Monte Carlo simulations. It has been found that two oxygen adatoms can occur, with sufficient probability, in neighboring on-top sites, which...

Electronic structures of double hexagonal close-packed americium and the (0001) surface have been studied via full-potential all-electron density-functional calculations with a mixed APW+lo/LAPW basis. The electronic and geometric properties of bulk dhcp Am as well as quantum size effects in the...

We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular screening in the crystal, we confirm the importance of the suspected longer-range Coulomb interactions along the...

First-principles calculations are performed to compute the e<Subscript>33</Subscript> piezoelectric coefficients of GaN, ScN and (Sc<Subscript>x</Subscript>Ga<Subscript>1-x</Subscript>N) alloys exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest neighbors (i.e.,...</subscript></subscript></subscript>