The thermal properties of bulk copper are investigated by performing ab initio density functional theory and density functional perturbation theory calculations and using the quasiharmonic approximation for the free energy. ...

The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...

We have performed first-principles local-density-approximation calculations on aluminum-magnesium intermetallic compounds. Experimental studies of this system have shown that complex topologically close-packed structures ...

We have carried out a realistic ab initio calculation of the contribution of cubic anharmonicity to the inverse lifetime GAMMA and the frequency shift DELTA of phonons in silicon. The cubic coupling constants for phonons ...

Etching of semiconductors by halogens is of vital importance in device manufacture. A greater understanding of the relevant processes at the atomistic level can help determine optimal conditions for etching to be carried ...

The influence of the electrode's Fermi surface on the transport properties of a photoswitching molecule is investigated with state-of-the-art ab initio transport methods. We report results for the conducting properties of ...

We have performed ab initio density functional theory calculations to investigate the formation energy and the effects of low dimensionality and reduced coordination on the magnetic properties of pseudomorphically grown ...

We have studied the reconstruction of the Pt(111) surface theoretically, using a 2D generalization of the Frenkel-Kontorova model. The parameters in the model are obtained by performing ab initio density functional theory ...

We have used density functional theory to obtain the binding curves for a variety of hypothetical periodic structures of Al, Si, Pb, So and Au. Upon examining the resulting database of results for equilibrium bond lengths ...

We have used density-functional theory to compute the activation energy for the dissociation of NO on two physical and two hypothetical systems: unstrained and strained Rh(100) surfaces and monolayers of Rh atoms on strained ...