The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When this process was repeated for several pressures, the effect of pressure on the lattice parameters was revealed. The calculated lattice parameters were in good a...

A tight-binding procedure is presented for fitting electronic band structures of crystals. It is based on a fully automated method of determining all possible independent matrix elements for arbitrary crystal structures. A fit, using this method, for the band structure of hexagonal close-packed Tc is more than an order of magnitude better than previous fits. A practical procedure for optimizing...

Although the favored glide planes in hexagonal close-packed Zr are prismatic, screw dislocations can escape their habit plane to glide in either pyramidal or basal planes. Using ab initio calculations within the nudged elastic band method, we show that, surprisingly, both events share the same thermally activated process with an unusual conservative motion of the prismatic stacking fault perpen...

We report the preparation of novel quasi-one-dimensional (quasi-1D) C60 nanostructures on rippled graphene. Through careful control of the subtle balance between the linear periodic potential of rippled graphene and the C60 surface mobility, we demonstrate that C60 molecules can be arranged into a quasi-1D C60 chain structure with widths of two to three molecules. At a higher annealing temperat...

An expression for anisotropic interfacial energy of hexagonal close-packed metals has been formulated which is able to reproduce published data obtained using the modified embedded atom method, covering the variation in interface energy as a function of orientation for a number of metals. It turns out that the coefficients associated with the expression can be determined fully by measured or ca...

The intensity of surface spin wave excitations in inelastic electron scattering is measured as function of electron energy for fcc and hexagonal close packed (hcp) cobalt layers. Intensities are converted into scattering probabilities with the help of a recently established calibration of our spectrometer. The scattering probability as function of energy exhibits a peak around 7 and 3 eV for fc...

Analysis of homoepitaxial growth on Ir~111! by scanning tunneling microscopy ~STM! reveals that two different phases nucleate. We find islands in the regular face-centered cubic ~fcc! stacking as well as in the hexagonal close-packed ~hcp! stacking. Performing STM measurements on fcc and hcp areas shows an apparent, voltage dependent height difference of up to 6% of the regular layer distance. ...