Materials Theory papers

LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2x1) missing row substrate reconstruction while adsorption at lower temperatures, T=180 K, results in an…

We develop a model to study the thermal expansion of surfaces, wherein phonon frequencies are obtained from ab initio total energy calculations. Anharmonic effects are treated exactly in the…

The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface together with…

The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By…

Paths of tetragonal states between two phases of a material, such as bcc and fcc, are called Bain paths. Two simple Bain paths can be defined in terms of special imposed stresses, one of which…

We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-energy calculations.…

Prediction criteria for surface reconstructions are discussed, with reference to ab initio calculations of the (110)-1× 2 missing-row and (100)-5× 1 quasi-hexagonal reconstructions of…

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D2 and silicon degrees of freedom…

The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated on an equal footing…

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a…

Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO3 using the Linearized Augmented Plane Wave (LAPW) method. The…

A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum…

Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The…

The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2x2) and p(2x1) reconstructions, depending on…

Local Spin Density Approximation (LSDA) is used to calculate the energy bands of both the ferromagnetic and paramagnetic phases of metallic CrO2. The Fermi level lies in a peak in the paramagnetic…

We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of…

For the orthorhombic intermetallic semiconductor Al2Ru, the bandstructure, valence charge density, zone center optical phonon frequencies, and Born effective charge and electronic dielectric…

We apply results derived in other contexts for the spectrum of the Laplace operator in curved geometries to the study of an ideal polymer chain confined to a spherical annulus in arbitrary space…

Helium atom scattering (HAS) studies of the H-covered Mo(110) and W(110) surfaces reveal a twofold anomaly in the respective dispersion curves. In order to explain this unusual behavior we performed…

An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a…

We explore the effect of faceting on possible mechanisms for mass transport around electromigration voids in aluminum interconnects. Motivated by linear response estimates which suggest that particle…

The formation of chemisorbed O-phases on Ru(0001) by exposure to O2 at low pressures is apparently limited to coverages Theta <= 0.5. Using low-energy electron diffraction and density functional…

The quantity wN(r) = ( 1/ k2 Tel)[partial n(r, Tel) / partial Tel](v(r),N) is introduced as a convenient measure of the local isoelectronic reactivity of surfaces. It characterizes the local…

The equilibrium shape of strained InAs quantum dots grown epitaxially on a GaAs(001) substrate is derived as a function of volume. InAs surface energies are calculated within density-functional…

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom…